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Details of : Cyclohexane,1,2,4- triethenyl
Canonical Smiles : C=CC1CCC(C(C1)C=C)C=C
Inchi Key : KTRQRAQRHBLCSQ-UHFFFAOYSA-N
IUPAC : 1,2,4-tris(ethenyl)cyclohexane
Pubchem ID : 96529
Smiles : C=CC1CCC(C(C1)C=C)C=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.14
Volume : 199.642
Density : 0.812
nHA : 0
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 0
fChar : 0
nRig : 9
Flexibility : 0.333
Stereo Centers : 3
TPSA : 0
logS : -4.928
logP: 4.306
logD7.4 : 3.884
ABSORPTION
Caco-2 Permeability : -4.493
MDCK Permeability : 0.0000240449
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.006
F20% : 0.076
F30% : 0.085
DISTRIBUTION
PPB : 0.943953
VD : 1.506
BBB Penetration : 0.19
Fu : 0.00829512
METABOLISM
CYP 1A2 inhibitor : 0.196
CYP 1A2 substrate : 0.899
CYP 2C19 inhibitor : 0.482
CYP 2C19 substrate : 0.874
CYP 2C9 inhibitor : 0.149
CYP 2C9 substrate : 0.384
CYP 2D6 inhibitor : 0.231
CYP 2D6 substrate : 0.935
CYP 3A4 inhibitor : 0.935
CYP 3A4 substrate : 0.676
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MEDICINAL CHEMISTRY
QED : 0.556
SAscore : 4.388
Fsp : 0.5
MCE-18 : 16
NPscore : 1.594
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 : 0.015
H-HT : 0.014
DILI : 0.011
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.067
FDAMDD : 0.655
Skin Sensitization : 0.051
Carcinogencity : 0.065
Eye Corrosion : 0.032
Eye Irritation : 0.955
Respiratory Toxicity : 0.035
Bioconcentration Factor : 2.735
IGC50 : 4.266
LC50FM : 4.785
LC50DM : 5.291
NR-AR : 0.019
NR-AR-LBD: 0.01
NR-AhR : 0.005
NR-Aromatase : 0.003
NR-ER : 0.394
NR-ER-LBD : 0.815
NR-PPAR-gamma : 0.004
SR-ARE : 0.035
SR-ATAD5 : 0.006
SR-HSE : 0.765
SR-MMP : 0.34
SR-p53 : 0.006
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 : 1
EXCRETION
CL : 1.93
t1/2 : 0.133
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