Canonical Smiles : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
Inchi Key : FPIPGXGPPPQFEQ-OVSJKPMPSA-N
IUPAC : (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
Pubchem ID : 445354
Smiles : CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.23
Volume : 341.528
Density : 0.838
nHA : 1
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0.5
Stereo Centers : 0
TPSA : 20.23
logS : -5.276
logP: 5.785
logD7.4 : 4.224
ABSORPTION
Caco-2 Permeability : -4.735
MDCK Permeability : 0.0000217995
Pgp-inhibitor : 0.973
Pgp-substrate : 0.05
HIA : 0.01
F20% : 0.011
F30% : 0.004
DISTRIBUTION
PPB : 0.95706
VD : 3.816
BBB Penetration : 0.141
Fu : 0.0319072
METABOLISM
CYP 1A2 inhibitor : 0.276
CYP 1A2 substrate : 0.845
CYP 2C19 inhibitor : 0.122
CYP 2C19 substrate : 0.939
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.729
CYP 2D6 inhibitor : 0.918
CYP 2D6 substrate : 0.948
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.67
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MEDICINAL CHEMISTRY
QED : 0.661
SAscore : 3.233
Fsp : 0.5
MCE-18 : 12.667
NPscore : 2.615
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.704
H-HT : 0.803
DILI : 0.015
AMES Toxicity : 0.491
Rat Oral Acute Toxicity : 0.48
FDAMDD : 0.906
Skin Sensitization : 0.969
Carcinogencity : 0.32
Eye Corrosion : 0.003
Eye Irritation : 0.066
Respiratory Toxicity : 0.942
Bioconcentration Factor : 1.565
IGC50 : 3.983
LC50FM : 5.468
LC50DM : 4.592
NR-AR : 0.01
NR-AR-LBD: 0.007
NR-AhR : 0.021
NR-Aromatase : 0.866
NR-ER : 0.069
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.014
SR-ARE : 0.895
SR-ATAD5 : 0.01
SR-HSE : 0.888
SR-MMP : 0.832
SR-p53 : 0.923
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.459
t1/2 : 0.751
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