Canonical Smiles : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C
Inchi Key : IDTBULZJFGAQSB-PEUOJFINSA-N
IUPAC : 2-[(1E,3Z,5E,9Z,11E,13E,15E,17Z,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,9,11,13,15,17,19,23-decaenyl]-1,3,3-trimethylcyclohexene
Pubchem ID : 131751816
Smiles : CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(C)CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 538.45
Volume : 662.838
Density : 0.812
nHA : 0
nHD : 0
nRot : 14
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 16
Flexibility : 0.875
Stereo Centers : 1
TPSA : 0
logS : -7.836
logP: 11.032
logD7.4 : 7.093
ABSORPTION
Caco-2 Permeability : -5.602
MDCK Permeability : 0.00000654962
Pgp-inhibitor : 0.998
Pgp-substrate : 0.441
HIA : 0.021
F20% : 0.012
F30% : 0.154
DISTRIBUTION
PPB : 1.03086
VD : 7.912
BBB Penetration : 0.001
Fu : 0.0224584
METABOLISM
CYP 1A2 inhibitor : 0.167
CYP 1A2 substrate : 0.511
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.986
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.69
CYP 2D6 inhibitor : 0.785
CYP 2D6 substrate : 0.979
CYP 3A4 inhibitor : 0.151
CYP 3A4 substrate : 0.918
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MEDICINAL CHEMISTRY
QED : 0.152
SAscore : 4.327
Fsp : 0.45
MCE-18 : 29.931
NPscore : 2.234
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.91
H-HT : 0.894
DILI : 0.002
AMES Toxicity : 0.115
Rat Oral Acute Toxicity : 0.172
FDAMDD : 0.902
Skin Sensitization : 0.994
Carcinogencity : 0.048
Eye Corrosion : 0.003
Eye Irritation : 0.097
Respiratory Toxicity : 0.408
Bioconcentration Factor : 1.764
IGC50 : 5.524
LC50FM : 7.078
LC50DM : 6.594
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0.051
NR-Aromatase : 0.912
NR-ER : 0.057
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.008
SR-ARE : 0.986
SR-ATAD5 : 0.005
SR-HSE : 0.969
SR-MMP : 0.961
SR-p53 : 0.994
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.257
t1/2 : 0.064
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