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Folic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Folic acid
IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular Formula: C19H19N7O6
SMILES: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
Inchi: 1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
Inchi Key: OVBPIULPVIDEAO-LBPRGKRZSA-N
Cas No: 59-30-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 0
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 6037
Zinc: ZINC8577218
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 441.40
Mass (g/mol) 441.14
Molar Refractivity 111.92
Net Charge -2
HBD 6
HBA 9
Rt Bonds 10
Rings 3
TPSA 213.28
Hetero Atoms 13
Heavy Atoms 32
Aromatic Heavy Atoms 16
Melting Point (°C) 250
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.21
LogP 0.368
iLOGP -0.25
XLOGP3 -1.08
WLOGP -0.38
MLOGP -0.62
ESOL Log S -1.61
ESOL Solubility (mg/ml) 10.9
ESOL Solubility (mol/l) 0.025
ESOL Class: esol_class Very soluble
Ali Log S -2.91
Ali Solubility (mg/ml) 0.54
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.60
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.76
Bioavailability Score 0.11
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.963
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.576
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0