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Scorpion

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Scorpion
IUPAC Name: 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
Molecular Formula: C7H14N4O3
SMILES: CN=C(NCC1CCOC1)N[N+](=O)[O-]
Inchi: 1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
Inchi Key: YKBZOVFACRVRJN-UHFFFAOYSA-N
Cas No: 165252-70-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 197701
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 202.21
Mass (g/mol) 202.107
Molar Refractivity 52.13
Net Charge
HBD 2
HBA 4
Rt Bonds 5
Rings
TPSA 91.47
Hetero Atoms
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP
iLOGP 1.23
XLOGP3 -0.05
WLOGP -0.62
MLOGP -0.54
ESOL Log S -0.73
ESOL Solubility (mg/ml) 37.5
ESOL Solubility (mol/l) 0.185
ESOL Class: esol_class Very soluble
Ali Log S -1.42
Ali Solubility (mg/ml) 7.68
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -0.87
Silicos-IT Solubility (mg/ml) 27
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.57
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.313
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.795
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
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