Canonical Smiles : CC1=CCC(C=C1)C(C)CCC=C(C)C
Inchi Key : KKOXKGNSUHTUBV-LSDHHAIUSA-N
IUPAC : (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Pubchem ID : 92776
Smiles : CC1=CCC(C=C1)C(C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 251.53
Density : 0.812
nHA : 0
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 7
Flexibility : 0.571
Stereo Centers : 2
TPSA : 0
logS : -5.662
logP: 5.679
logD7.4 : 4.682
ABSORPTION
Caco-2 Permeability : -4.53
MDCK Permeability : 0.0000139287
Pgp-inhibitor : 0.239
Pgp-substrate : 0.002
HIA : 0.012
F20% : 0.232
F30% : 0.255
DISTRIBUTION
PPB : 0.976821
VD : 5.369
BBB Penetration : 0.415
Fu : 0.0291719
METABOLISM
CYP 1A2 inhibitor : 0.646
CYP 1A2 substrate : 0.691
CYP 2C19 inhibitor : 0.459
CYP 2C19 substrate : 0.936
CYP 2C9 inhibitor : 0.406
CYP 2C9 substrate : 0.783
CYP 2D6 inhibitor : 0.314
CYP 2D6 substrate : 0.867
CYP 3A4 inhibitor : 0.742
CYP 3A4 substrate : 0.477
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 3.917
Fsp : 0.6
MCE-18 : 15.167
NPscore : 3.202
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 : 0.072
H-HT : 0.94
DILI : 0.012
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.548
Skin Sensitization : 0.963
Carcinogencity : 0.108
Eye Corrosion : 0.022
Eye Irritation : 0.845
Respiratory Toxicity : 0.45
Bioconcentration Factor : 3.066
IGC50 : 3.587
LC50FM : 4.878
LC50DM : 5.713
NR-AR : 0.007
NR-AR-LBD: 0.005
NR-AhR : 0.006
NR-Aromatase : 0.005
NR-ER : 0.161
NR-ER-LBD : 0.461
NR-PPAR-gamma : 0.002
SR-ARE : 0.378
SR-ATAD5 : 0.004
SR-HSE : 0.587
SR-MMP : 0.386
SR-p53 : 0.01
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 : 16.272
t1/2 : 0.228
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