Canonical Smiles : CC(=O)OC1CC2CCC1(C2(C)C)C
Inchi Key : KGEKLUUHTZCSIP-UHFFFAOYSA-N
IUPAC : (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
Pubchem ID : 6448
Smiles : CC(=O)OC1CC2CCC1(C2(C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 213.939
Density : 0.917
nHA : 2
nHD : 0
nRot : 2
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0.222
Stereo Centers : 3
TPSA : 26.3
logS : -3.388
logP: 3.263
logD7.4 : 3.128
ABSORPTION
Caco-2 Permeability : -4.552
MDCK Permeability : 0.0000235708
Pgp-inhibitor : 0.064
Pgp-substrate : 0
HIA : 0.004
F20% : 0.007
F30% : 0.08
DISTRIBUTION
PPB : 0.841726
VD : 1.149
BBB Penetration : 0.798
Fu : 0.379005
METABOLISM
CYP 1A2 inhibitor : 0.103
CYP 1A2 substrate : 0.15
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.108
CYP 2C9 substrate : 0.754
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.594
CYP 3A4 inhibitor : 0.11
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.603
SAscore : 4.086
Fsp : 0.917
MCE-18 : 39.13
NPscore : 2.33
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.124
DILI : 0.39
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.118
Skin Sensitization : 0.795
Carcinogencity : 0.128
Eye Corrosion : 0.946
Eye Irritation : 0.965
Respiratory Toxicity : 0.33
Bioconcentration Factor : 2.166
IGC50 : 3.737
LC50FM : 4.334
LC50DM : 4.72
NR-AR : 0.727
NR-AR-LBD: 0.022
NR-AhR : 0.007
NR-Aromatase : 0.011
NR-ER : 0.169
NR-ER-LBD : 0.203
NR-PPAR-gamma : 0.28
SR-ARE : 0.025
SR-ATAD5 : 0.005
SR-HSE : 0.023
SR-MMP : 0.075
SR-p53 : 0.034
Acute/Aquatic Toxicity Rule : 0
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 : 6.063
t1/2 : 0.243
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