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L-Norgestrel

Odors

No information available

Receptor Interaction

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

General Information

Common Name: L-Norgestrel
IUPAC Name: (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Formula: C21H28O2
SMILES: CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34
Inchi: 1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1
Inchi Key: WWYNJERNGUHSAO-XHCJJCCMSA-N
Cas No: 797-64-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 62929
Zinc: ZINC968375
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 312.45
Mass (g/mol) 312.209
Molar Refractivity 93.43
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 4
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 23
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 0.76
LogP 3.883
iLOGP 3.18
XLOGP3 3.33
WLOGP 3.96
MLOGP 3.95
ESOL Log S -3.81
ESOL Solubility (mg/ml) 0.049
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.79
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.57
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.195
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.288
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0