Canonical Smiles : CC1=CC=C(CC1)C(C)CCC=C(C)C
Inchi Key : NGIVKZGKEPRIGG-CQSZACIVSA-N
IUPAC : 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Pubchem ID : 12304273
Smiles : CC1=CC=C(CC1)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 : 1
TPSA : 0
logS : -4.793
logP: 5.22
logD7.4 : 4.134
ABSORPTION
Caco-2 Permeability : -4.525
MDCK Permeability : 0.0000134929
Pgp-inhibitor : 0.946
Pgp-substrate : 0.012
HIA : 0.006
F20% : 0.305
F30% : 0.241
DISTRIBUTION
PPB : 0.986039
VD : 5.166
BBB Penetration : 0.224
Fu : 0.0339236
METABOLISM
CYP 1A2 inhibitor : 0.801
CYP 1A2 substrate : 0.663
CYP 2C19 inhibitor : 0.293
CYP 2C19 substrate : 0.939
CYP 2C9 inhibitor : 0.237
CYP 2C9 substrate : 0.841
CYP 2D6 inhibitor : 0.753
CYP 2D6 substrate : 0.823
CYP 3A4 inhibitor : 0.068
CYP 3A4 substrate : 0.469
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MEDICINAL CHEMISTRY
QED : 0.563
SAscore : 3.667
Fsp : 0.6
MCE-18 : 15.167
NPscore : 2.877
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 : 0.02
H-HT : 0.542
DILI : 0.042
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.145
Skin Sensitization : 0.926
Carcinogencity : 0.405
Eye Corrosion : 0.075
Eye Irritation : 0.968
Respiratory Toxicity : 0.345
Bioconcentration Factor : 2.934
IGC50 : 3.597
LC50FM : 5.338
LC50DM : 5.662
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.023
NR-Aromatase : 0.003
NR-ER : 0.079
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.003
SR-ARE : 0.058
SR-ATAD5 : 0.004
SR-HSE : 0.38
SR-MMP : 0.071
SR-p53 : 0.008
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 : 1.465
t1/2 : 0.368
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