Canonical Smiles : Cc1(Cccc2(C3C1C(C2Co)Cc3)C)C
Inchi Key : Vzjhqhuovidrcf-Ueuncziasa-N
IUPAC : [(1R,2S,7S,9S)-3,3,7-Trimethyl-8-Tricyclo[5.4.0.02,9]Undecanyl]Methanol
Pubchem ID : 78265163
Smiles : CC1(C)CCCC2(C)C(CO)C3CCC2C31
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 251.117
Density : 0.885
nHA : 1
nHD : 1
nRot : 1
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 5
TPSA : 20.23
logS : -5.324
logP: 4.328
logD7.4 : 4.269
ABSORPTION
Caco-2 Permeability : -4.601
MDCK Permeability : 0.0000129506
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.004
F20% : 0.018
F30% : 0.522
DISTRIBUTION
PPB : 0.93617
VD : 1.48
BBB Penetration : 0.766
Fu : 0.075101
METABOLISM
CYP 1A2 inhibitor : 0.229
CYP 1A2 substrate : 0.727
CYP 2C19 inhibitor : 0.125
CYP 2C19 substrate : 0.888
CYP 2C9 inhibitor : 0.327
CYP 2C9 substrate : 0.677
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.679
CYP 3A4 inhibitor : 0.077
CYP 3A4 substrate : 0.284
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MEDICINAL CHEMISTRY
QED : 0.72
SAscore : 5.248
Fsp : 1
MCE-18 : 51.933
NPscore : 2.744
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.257
DILI : 0.058
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.17
FDAMDD : 0.218
Skin Sensitization : 0.431
Carcinogencity : 0.033
Eye Corrosion : 0.004
Eye Irritation : 0.039
Respiratory Toxicity : 0.851
Bioconcentration Factor : 2.497
IGC50 : 4.101
LC50FM : 4.041
LC50DM : 4.941
NR-AR : 0.003
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.01
NR-ER : 0.316
NR-ER-LBD : 0.453
NR-PPAR-gamma : 0.002
SR-ARE : 0.025
SR-ATAD5 : 0.003
SR-HSE : 0.154
SR-MMP : 0.567
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 14.376
t1/2 : 0.12
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