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Carbonic 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: Carbonic acid
IUPAC Name: carbonic acid
Molecular Formula: CH2O3
SMILES: C(=O)(O)O
Inchi: 1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
Inchi Key: BVKZGUZCCUSVTD-UHFFFAOYSA-N
Cas No: 463-79-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 767
Zinc: ZINC6827693
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 62.02
Mass (g/mol) 62
Molar Refractivity 10.65
Net Charge -1
HBD 2
HBA 3
Rt Bonds 0
Rings
TPSA 57.53
Hetero Atoms 3
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 720
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.222
iLOGP -0.22
XLOGP3 -0.13
WLOGP 0.22
MLOGP -1.60
ESOL Log S -0.14
ESOL Solubility (mg/ml) 44.7
ESOL Solubility (mol/l) 0.72
ESOL Class: esol_class Very soluble
Ali Log S -0.62
Ali Solubility (mg/ml) 14.7
Ali Solubility (mol/l) 0.24
Ali Class Very soluble
Silicos-IT LogSw 1.49
Silicos-IT Solubility (mg/ml) 1910
Silicos-IT Solubility (mol/l) 30.8
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.77
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.436
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.839
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0