Canonical Smiles : CC(=CCCC(=CCCC(=C)C=C)C)C
Inchi Key : JSNRRGGBADWTMC-UHFFFAOYSA-N
IUPAC : 7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
Pubchem ID : 10407
Smiles : CC(=CCCC(=CCCC(=C)C=C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 257.45
Density : 0.793
nHA : 0
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 4
Flexibility : 1.75
Stereo Centers : 0
TPSA : 0
logS : -5.554
logP: 6.29
logD7.4 : 4.495
ABSORPTION
Caco-2 Permeability : -4.537
MDCK Permeability : 0.0000140637
Pgp-inhibitor : 0.938
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.598
F30% : 0.96
DISTRIBUTION
PPB : 0.958303
VD : 5.168
BBB Penetration : 0.248
Fu : 0.0318068
METABOLISM
CYP 1A2 inhibitor : 0.901
CYP 1A2 substrate : 0.181
CYP 2C19 inhibitor : 0.367
CYP 2C19 substrate : 0.666
CYP 2C9 inhibitor : 0.408
CYP 2C9 substrate : 0.872
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.32
CYP 3A4 inhibitor : 0.174
CYP 3A4 substrate : 0.248
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MEDICINAL CHEMISTRY
QED : 0.395
SAscore : 3.062
Fsp : 0.467
MCE-18 : 0
NPscore : 2.874
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 : 0.011
H-HT : 0.715
DILI : 0.426
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.22
Skin Sensitization : 0.957
Carcinogencity : 0.819
Eye Corrosion : 0.647
Eye Irritation : 0.967
Respiratory Toxicity : 0.559
Bioconcentration Factor : 2.72
IGC50 : 4.501
LC50FM : 5.868
LC50DM : 5.997
NR-AR : 0.016
NR-AR-LBD: 0.012
NR-AhR : 0.01
NR-Aromatase : 0.033
NR-ER : 0.068
NR-ER-LBD : 0.535
NR-PPAR-gamma : 0.148
SR-ARE : 0.803
SR-ATAD5 : 0.006
SR-HSE : 0.919
SR-MMP : 0.184
SR-p53 : 0.138
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.186
t1/2 : 0.156
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