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Details of : Cis-10-Heptadecenoic acid Methyl Ester
Canonical Smiles : CCCCCCC=CCCCCCCCCC(=O)OC
Inchi Key : JNSUZRHLHDQGPN-HJWRWDBZSA-N
IUPAC : methyl (Z)-heptadec-10-enoate
Pubchem ID : 16219491
Smiles : CCCCCCC=CCCCCCCCCC(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.26
Volume : 332.192
Density : 0.85
nHA : 2
nHD : 0
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 7.5
Stereo Centers : 0
TPSA : 26.3
logS : -6.547
logP: 7.097
logD7.4 : 4.48
ABSORPTION
Caco-2 Permeability : -4.659
MDCK Permeability : 0.0000176622
Pgp-inhibitor : 0.004
Pgp-substrate : 0.007
HIA : 0.004
F20% : 0.875
F30% : 0.971
DISTRIBUTION
PPB : 0.971265
VD : 2.716
BBB Penetration : 0.232
Fu : 0.0192949
METABOLISM
CYP 1A2 inhibitor : 0.861
CYP 1A2 substrate : 0.2
CYP 2C19 inhibitor : 0.516
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.387
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.152
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.571
CYP 3A4 substrate : 0.063
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MEDICINAL CHEMISTRY
QED : 0.228
SAscore : 2.055
Fsp : 0.833
MCE-18 : 0
NPscore : 0.764
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.222
H-HT : 0.019
DILI : 0.052
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.017
Skin Sensitization : 0.968
Carcinogencity : 0.13
Eye Corrosion : 0.955
Eye Irritation : 0.964
Respiratory Toxicity : 0.751
Bioconcentration Factor : 2.572
IGC50 : 5.198
LC50FM : 5.434
LC50DM : 5.284
NR-AR : 0.71
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.07
NR-ER : 0.221
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.25
SR-ARE : 0.06
SR-ATAD5 : 0.007
SR-HSE : 0.597
SR-MMP : 0.051
SR-p53 : 0.035
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 : 6.14
t1/2 : 0.316
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