Canonical Smiles : CC1=CC2C(CC1)C(CCCC2(C)C)(C)O
Inchi Key : BBAMLNIPVMLTSQ-VNHYZAJKSA-N
IUPAC : (4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol
Pubchem ID : 121536
Smiles : CC1=CC2C(CC1)C(C)(O)CCCC2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 0
nRing : 2
Max Ring : 11
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 3
TPSA : 20.23
logS : -4.539
logP: 4.947
logD7.4 : 4.11
ABSORPTION
Caco-2 Permeability : -4.485
MDCK Permeability : 0.0000139844
Pgp-inhibitor : 0.112
Pgp-substrate : 0
HIA : 0.005
F20% : 0.637
F30% : 0.366
DISTRIBUTION
PPB : 0.956827
VD : 2.438
BBB Penetration : 0.418
Fu : 0.0502938
METABOLISM
CYP 1A2 inhibitor : 0.181
CYP 1A2 substrate : 0.536
CYP 2C19 inhibitor : 0.283
CYP 2C19 substrate : 0.929
CYP 2C9 inhibitor : 0.286
CYP 2C9 substrate : 0.912
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.545
CYP 3A4 inhibitor : 0.13
CYP 3A4 substrate : 0.282
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MEDICINAL CHEMISTRY
QED : 0.616
SAscore : 4.009
Fsp : 0.867
MCE-18 : 39.643
NPscore : 3.139
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 : 0.016
H-HT : 0.273
DILI : 0.085
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.092
FDAMDD : 0.079
Skin Sensitization : 0.072
Carcinogencity : 0.055
Eye Corrosion : 0.006
Eye Irritation : 0.124
Respiratory Toxicity : 0.35
Bioconcentration Factor : 2.4
IGC50 : 3.673
LC50FM : 4.575
LC50DM : 5.464
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.02
NR-ER : 0.158
NR-ER-LBD : 0.07
NR-PPAR-gamma : 0.004
SR-ARE : 0.057
SR-ATAD5 : 0.002
SR-HSE : 0.13
SR-MMP : 0.601
SR-p53 : 0.002
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 : 9.811
t1/2 : 0.092
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