Canonical Smiles : CC1(CC2C1CCC(=C)C(CCC2=C)O)C
Inchi Key : CIIYOYPOMGIECX-ZFXTZCCVSA-N
IUPAC : (1S,9R)-10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-ol
Pubchem ID : 91753606
Smiles : C=C1CCC2C(CC2(C)C)C(=C)CCC1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 0
nRing : 2
Max Ring : 11
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 3
TPSA : 20.23
logS : -4.314
logP: 3.603
logD7.4 : 3.782
ABSORPTION
Caco-2 Permeability : -4.621
MDCK Permeability : 0.0000143235
Pgp-inhibitor : 0.037
Pgp-substrate : 0
HIA : 0.004
F20% : 0.894
F30% : 0.02
DISTRIBUTION
PPB : 0.65081
VD : 1.059
BBB Penetration : 0.916
Fu : 0.276481
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.298
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.682
CYP 2C9 inhibitor : 0.109
CYP 2C9 substrate : 0.747
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.885
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.288
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MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 4.519
Fsp : 0.733
MCE-18 : 37.692
NPscore : 3.122
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.177
DILI : 0.142
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.141
FDAMDD : 0.821
Skin Sensitization : 0.049
Carcinogencity : 0.301
Eye Corrosion : 0.003
Eye Irritation : 0.218
Respiratory Toxicity : 0.353
Bioconcentration Factor : 2.77
IGC50 : 4.122
LC50FM : 5.103
LC50DM : 5.85
NR-AR : 0.149
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.009
NR-ER : 0.495
NR-ER-LBD : 0.142
NR-PPAR-gamma : 0.004
SR-ARE : 0.035
SR-ATAD5 : 0.007
SR-HSE : 0.043
SR-MMP : 0.054
SR-p53 : 0.007
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 : 8.86
t1/2 : 0.095
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