Canonical Smiles : CC(=O)OCC1C2CCC3C2C(CCCC31C)(C)C
Inchi Key : FWCPQBUXTSVEIC-FIERDDRBSA-N
IUPAC : [(7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl acetate
Pubchem ID : 91746504
Smiles : CC(=O)OCC1C2CCC3C2C(C)(C)CCCC13C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.21
Volume : 291.863
Density : 0.905
nHA : 2
nHD : 0
nRot : 3
nRing : 3
Max Ring : 0
nHet: 2
fChar : 0
nRig : 14
Flexibility : 0.214
Stereo Centers : 5
TPSA : 26.3
logS : -5.689
logP: 4.877
logD7.4 : 4.714
ABSORPTION
Caco-2 Permeability : -4.751
MDCK Permeability : 0.0000179117
Pgp-inhibitor : 0.666
Pgp-substrate : 0
HIA : 0.003
F20% : 0.064
F30% : 0.933
DISTRIBUTION
PPB : 0.937958
VD : 1.017
BBB Penetration : 0.84
Fu : 0.0909746
METABOLISM
CYP 1A2 inhibitor : 0.227
CYP 1A2 substrate : 0.364
CYP 2C19 inhibitor : 0.196
CYP 2C19 substrate : 0.899
CYP 2C9 inhibitor : 0.298
CYP 2C9 substrate : 0.434
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.461
CYP 3A4 inhibitor : 0.165
CYP 3A4 substrate : 0.322
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MEDICINAL CHEMISTRY
QED : 0.704
SAscore : 5.151
Fsp : 0.941
MCE-18 : 53.333
NPscore : 2.421
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 : 0.024
H-HT : 0.229
DILI : 0.422
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.16
FDAMDD : 0.315
Skin Sensitization : 0.309
Carcinogencity : 0.051
Eye Corrosion : 0.004
Eye Irritation : 0.039
Respiratory Toxicity : 0.74
Bioconcentration Factor : 2.92
IGC50 : 4.569
LC50FM : 5.004
LC50DM : 5.618
NR-AR : 0.006
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.006
NR-ER : 0.121
NR-ER-LBD : 0.674
NR-PPAR-gamma : 0.002
SR-ARE : 0.028
SR-ATAD5 : 0.005
SR-HSE : 0.222
SR-MMP : 0.36
SR-p53 : 0.012
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 : 6.36
t1/2 : 0.11
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