Canonical Smiles : Cc1(C2Cc3C1(C3C2)C)Co
Inchi Key : Zwuwjjhljnlvdd-Uhfffaoysa-N
IUPAC : (2,3-Dimethyl-3-Tricyclo[2.2.1.02,6]Heptanyl)Methanol
Pubchem ID : 578221
Smiles : CC1(CO)C2CC3C(C2)C31C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 164.637
Density : 0.924
nHA : 1
nHD : 1
nRot : 1
nRing : 4
Max Ring : 0
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0.111
Stereo Centers : 3
TPSA : 20.23
logS : -2.396
logP: 1.968
logD7.4 : 2.214
ABSORPTION
Caco-2 Permeability : -4.471
MDCK Permeability : 0.0000276234
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.001
F30% : 0.004
DISTRIBUTION
PPB : 0.574644
VD : 1.005
BBB Penetration : 0.965
Fu : 0.482337
METABOLISM
CYP 1A2 inhibitor : 0.321
CYP 1A2 substrate : 0.461
CYP 2C19 inhibitor : 0.132
CYP 2C19 substrate : 0.861
CYP 2C9 inhibitor : 0.142
CYP 2C9 substrate : 0.442
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.461
CYP 3A4 inhibitor : 0.055
CYP 3A4 substrate : 0.273
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MEDICINAL CHEMISTRY
QED : 0.606
SAscore : 5.379
Fsp : 1
MCE-18 : 48.6
NPscore : 2.779
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.223
DILI : 0.03
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.099
FDAMDD : 0.086
Skin Sensitization : 0.179
Carcinogencity : 0.103
Eye Corrosion : 0.421
Eye Irritation : 0.906
Respiratory Toxicity : 0.781
Bioconcentration Factor : 1.383
IGC50 : 2.885
LC50FM : 3.211
LC50DM : 4.32
NR-AR : 0.018
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.016
NR-ER : 0.113
NR-ER-LBD : 0.265
NR-PPAR-gamma : 0.003
SR-ARE : 0.041
SR-ATAD5 : 0.005
SR-HSE : 0.016
SR-MMP : 0.422
SR-p53 : 0.008
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 : 14.961
t1/2 : 0.265
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