Canonical Smiles : Cc1=Ccc(=C(C)Ccc=C(C)C)Cc1
Inchi Key : Xbguivfbmbvueg-Ccezhusrsa-N
IUPAC : (4Z)-1-Methyl-4-(6-Methylhept-5-En-2-Ylidene)Cyclohexene
Pubchem ID : 3033866
Smiles : CC(C)=CCCC(C)=C1CC=C(C)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 0
TPSA : 0
logS : -5.187
logP: 6.491
logD7.4 : 4.555
ABSORPTION
Caco-2 Permeability : -4.553
MDCK Permeability : 0.0000143991
Pgp-inhibitor : 0.971
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.964
F30% : 0.971
DISTRIBUTION
PPB : 0.920561
VD : 7.663
BBB Penetration : 0.139
Fu : 0.0429654
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.17
CYP 2C19 inhibitor : 0.482
CYP 2C19 substrate : 0.255
CYP 2C9 inhibitor : 0.626
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.053
CYP 2D6 substrate : 0.189
CYP 3A4 inhibitor : 0.234
CYP 3A4 substrate : 0.169
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MEDICINAL CHEMISTRY
QED : 0.556
SAscore : 3.256
Fsp : 0.6
MCE-18 : 8.75
NPscore : 2.782
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 : 0.036
H-HT : 0.738
DILI : 0.131
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.021
Skin Sensitization : 0.937
Carcinogencity : 0.396
Eye Corrosion : 0.16
Eye Irritation : 0.938
Respiratory Toxicity : 0.008
Bioconcentration Factor : 2.872
IGC50 : 3.163
LC50FM : 4.619
LC50DM : 5.847
NR-AR : 0.025
NR-AR-LBD: 0.003
NR-AhR : 0.037
NR-Aromatase : 0.009
NR-ER : 0.528
NR-ER-LBD : 0.442
NR-PPAR-gamma : 0.007
SR-ARE : 0.028
SR-ATAD5 : 0.004
SR-HSE : 0.277
SR-MMP : 0.054
SR-p53 : 0.008
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 : 15.813
t1/2 : 0.134
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