Canonical Smiles : CC1CCC(C(C1)OC(=O)C)C(=C)C
Inchi Key : HLHIVJRLODSUCI-ADEWGFFLSA-N
IUPAC : [(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate
Pubchem ID : 94579
Smiles : CC1CCC(C(C1)OC(=O)C)C(=C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 219.859
Density : 0.892
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 3
TPSA : 26.3
logS : -3.287
logP: 3.296
logD7.4 : 3.187
ABSORPTION
Caco-2 Permeability : -4.454
MDCK Permeability : 0.0000236384
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.01
F20% : 0.004
F30% : 0.019
DISTRIBUTION
PPB : 0.562423
VD : 1.331
BBB Penetration : 0.989
Fu : 0.372259
METABOLISM
CYP 1A2 inhibitor : 0.108
CYP 1A2 substrate : 0.121
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.876
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.762
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.649
CYP 3A4 inhibitor : 0.128
CYP 3A4 substrate : 0.331
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MEDICINAL CHEMISTRY
QED : 0.501
SAscore : 3.458
Fsp : 0.75
MCE-18 : 20.571
NPscore : 2.146
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.548
DILI : 0.608
AMES Toxicity : 0.056
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.166
Skin Sensitization : 0.635
Carcinogencity : 0.477
Eye Corrosion : 0.404
Eye Irritation : 0.822
Respiratory Toxicity : 0.39
Bioconcentration Factor : 1.804
IGC50 : 3.036
LC50FM : 3.61
LC50DM : 6.156
NR-AR : 0.682
NR-AR-LBD: 0.022
NR-AhR : 0.011
NR-Aromatase : 0.003
NR-ER : 0.171
NR-ER-LBD : 0.517
NR-PPAR-gamma : 0.006
SR-ARE : 0.038
SR-ATAD5 : 0.007
SR-HSE : 0.302
SR-MMP : 0.021
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 0
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 : 6.512
t1/2 : 0.324
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