Canonical Smiles : CC1(CC2C(C1)C3(CCCC2(C3O)C)C)C
Inchi Key : MJYUBUQHKCAJQR-UHFFFAOYSA-N
IUPAC : 1,4,4,7-tetramethyltricyclo[5.3.1.02,6]undecan-11-ol
Pubchem ID : 521185
Smiles : CC1(CC2C(C1)C3(CCCC2(C3O)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 251.117
Density : 0.885
nHA : 1
nHD : 1
nRot : 0
nRing : 3
Max Ring : 10
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 4
TPSA : 20.23
logS : -4.025
logP: 4.248
logD7.4 : 4.068
ABSORPTION
Caco-2 Permeability : -4.673
MDCK Permeability : 0.0000147438
Pgp-inhibitor : 0.017
Pgp-substrate : 0
HIA : 0.01
F20% : 0.021
F30% : 0.081
DISTRIBUTION
PPB : 0.93383
VD : 1.556
BBB Penetration : 0.747
Fu : 0.0883584
METABOLISM
CYP 1A2 inhibitor : 0.126
CYP 1A2 substrate : 0.63
CYP 2C19 inhibitor : 0.092
CYP 2C19 substrate : 0.926
CYP 2C9 inhibitor : 0.202
CYP 2C9 substrate : 0.658
CYP 2D6 inhibitor : 0.041
CYP 2D6 substrate : 0.777
CYP 3A4 inhibitor : 0.181
CYP 3A4 substrate : 0.188
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MEDICINAL CHEMISTRY
QED : 0.664
SAscore : 4.739
Fsp : 1
MCE-18 : 57.4
NPscore : 1.786
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 : 0.037
H-HT : 0.211
DILI : 0.044
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.199
FDAMDD : 0.318
Skin Sensitization : 0.478
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.889
Bioconcentration Factor : 2.536
IGC50 : 4.102
LC50FM : 3.961
LC50DM : 5.544
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.018
NR-ER : 0.308
NR-ER-LBD : 0.43
NR-PPAR-gamma : 0.005
SR-ARE : 0.056
SR-ATAD5 : 0.003
SR-HSE : 0.027
SR-MMP : 0.517
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 : 12.909
t1/2 : 0.108
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