Canonical Smiles : Cc(=Cccc(=C)C=C)C
Inchi Key : Uahwpyumfxyfjy-Uhfffaoysa-N
IUPAC : 7-Methyl-3-Methylideneocta-1,6-Diene
Pubchem ID : 31253
Smiles : C=CC(=C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 173.607
Density : 0.784
nHA : 0
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 3
Flexibility : 1.333
Stereo Centers : 0
TPSA : 0
logS : -4.177
logP: 4.321
logD7.4 : 3.444
ABSORPTION
Caco-2 Permeability : -4.402
MDCK Permeability : 0.0000223076
Pgp-inhibitor : 0.02
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.008
F30% : 0.011
DISTRIBUTION
PPB : 0.898657
VD : 3.235
BBB Penetration : 0.852
Fu : 0.0643481
METABOLISM
CYP 1A2 inhibitor : 0.785
CYP 1A2 substrate : 0.243
CYP 2C19 inhibitor : 0.176
CYP 2C19 substrate : 0.803
CYP 2C9 inhibitor : 0.073
CYP 2C9 substrate : 0.719
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.519
CYP 3A4 inhibitor : 0.032
CYP 3A4 substrate : 0.261
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MEDICINAL CHEMISTRY
QED : 0.41
SAscore : 3.081
Fsp : 0.4
MCE-18 : 0
NPscore : 3.261
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.61
DILI : 0.51
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.157
Skin Sensitization : 0.94
Carcinogencity : 0.802
Eye Corrosion : 0.925
Eye Irritation : 0.986
Respiratory Toxicity : 0.935
Bioconcentration Factor : 2.021
IGC50 : 4.471
LC50FM : 5.331
LC50DM : 5.45
NR-AR : 0.012
NR-AR-LBD: 0.013
NR-AhR : 0.008
NR-Aromatase : 0.024
NR-ER : 0.082
NR-ER-LBD : 0.415
NR-PPAR-gamma : 0.112
SR-ARE : 0.763
SR-ATAD5 : 0.01
SR-HSE : 0.921
SR-MMP : 0.032
SR-p53 : 0.093
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 : 13.108
t1/2 : 0.453
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