Canonical Smiles : Cc1Ccc2C13Ccc(C(C3)C2(C)C)(C)O
Inchi Key : Svurixndrwrafu-Ogmfbokvsa-N
IUPAC : (1S,2R,5S,7R,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01,5]Undecan-8-Ol
Pubchem ID : 65575
Smiles : CC1CCC2C(C)(C)C3CC12CCC3(C)O
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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 : 5
TPSA : 20.23
logS : -3.948
logP: 4.031
logD7.4 : 3.658
ABSORPTION
Caco-2 Permeability : -4.653
MDCK Permeability : 0.0000183674
Pgp-inhibitor : 0.081
Pgp-substrate : 0
HIA : 0.008
F20% : 0.069
F30% : 0.884
DISTRIBUTION
PPB : 0.893312
VD : 1.304
BBB Penetration : 0.912
Fu : 0.14085
METABOLISM
CYP 1A2 inhibitor : 0.073
CYP 1A2 substrate : 0.394
CYP 2C19 inhibitor : 0.111
CYP 2C19 substrate : 0.915
CYP 2C9 inhibitor : 0.234
CYP 2C9 substrate : 0.453
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.627
CYP 3A4 inhibitor : 0.206
CYP 3A4 substrate : 0.274
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MEDICINAL CHEMISTRY
QED : 0.664
SAscore : 5.449
Fsp : 1
MCE-18 : 78.4
NPscore : 2.976
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 : 0.008
H-HT : 0.09
DILI : 0.023
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.468
Skin Sensitization : 0.044
Carcinogencity : 0.022
Eye Corrosion : 0.073
Eye Irritation : 0.915
Respiratory Toxicity : 0.909
Bioconcentration Factor : 3.007
IGC50 : 4.714
LC50FM : 5.459
LC50DM : 5.469
NR-AR : 0.017
NR-AR-LBD: 0.005
NR-AhR : 0.001
NR-Aromatase : 0.026
NR-ER : 0.221
NR-ER-LBD : 0.599
NR-PPAR-gamma : 0.004
SR-ARE : 0.031
SR-ATAD5 : 0.003
SR-HSE : 0.025
SR-MMP : 0.455
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 : 15.141
t1/2 : 0.12
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