Canonical Smiles : CCCCCCCCCCCCCCCCC
Inchi Key : NDJKXXJCMXVBJW-UHFFFAOYSA-N
IUPAC : heptadecane
Pubchem ID : 12398
Smiles : CCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.28
Volume : 302.588
Density : 0.794
nHA : 0
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.165
logP: 8.824
logD7.4 : 4.685
ABSORPTION
Caco-2 Permeability : -4.812
MDCK Permeability : 0.00000792905
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.002
F20% : 0.302
F30% : 0.999
DISTRIBUTION
PPB : 0.982867
VD : 3.961
BBB Penetration : 0.085
Fu : 0.0152474
METABOLISM
CYP 1A2 inhibitor : 0.227
CYP 1A2 substrate : 0.186
CYP 2C19 inhibitor : 0.354
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.95
CYP 2D6 inhibitor : 0.276
CYP 2D6 substrate : 0.053
CYP 3A4 inhibitor : 0.191
CYP 3A4 substrate : 0.042
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MEDICINAL CHEMISTRY
QED : 0.29
SAscore : 1.083
Fsp : 1
MCE-18 : 0
NPscore : 0.144
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 : 0.248
H-HT : 0.007
DILI : 0.263
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.032
FDAMDD : 0.031
Skin Sensitization : 0.954
Carcinogencity : 0.033
Eye Corrosion : 0.995
Eye Irritation : 0.936
Respiratory Toxicity : 0.488
Bioconcentration Factor : 2.04
IGC50 : 5.737
LC50FM : 6.348
LC50DM : 5.681
NR-AR : 0.053
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.045
NR-ER : 0.361
NR-ER-LBD : 0.093
NR-PPAR-gamma : 0.093
SR-ARE : 0.103
SR-ATAD5 : 0.007
SR-HSE : 0.183
SR-MMP : 0.039
SR-p53 : 0.01
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 : 4.492
t1/2 : 0.058
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