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Cyanoguanidine

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Cyanoguanidine
IUPAC Name: 2-cyanoguanidine
Molecular Formula: C2H4N4
SMILES: C(#N)N=C(N)N
Inchi: 1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)
Inchi Key: QGBSISYHAICWAH-UHFFFAOYSA-N
Cas No: 461-58-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 10005
Zinc: ZINC5112486
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 84.08
Mass (g/mol) 84.044
Molar Refractivity 20.58
Net Charge
HBD 2
HBA 2
Rt Bonds 0
Rings
TPSA 88.19
Hetero Atoms 4
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 211
Boiling Point (°C@760.00mm Hg) 229.00 to 230.00
Vapor Pressure (mmHg@25.00 °C) 0.068
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -1.049
iLOGP 0.32
XLOGP3 -1.15
WLOGP -1.26
MLOGP -1.51
ESOL Log S 0.36
ESOL Solubility (mg/ml) 194
ESOL Solubility (mol/l) 2.31
ESOL Class: esol_class Highly soluble
Ali Log S -0.21
Ali Solubility (mg/ml) 51.9
Ali Solubility (mol/l) 0.62
Ali Class Very soluble
Silicos-IT LogSw 0.77
Silicos-IT Solubility (mg/ml) 494
Silicos-IT Solubility (mol/l) 5.87
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.63
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.093
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.753
Carcinogenicity (Binary) 0
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