Canonical Smiles : CCCCCCCCCCCCCCCCCCCC(CCCCCCCCC)O
Inchi Key : CPGCVOVWHCWVTP-LJAQVGFWSA-N
IUPAC : (10S)-nonacosan-10-ol
Pubchem ID : 16057860
Smiles : CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.46
Volume : 518.93
Density : 0.818
nHA : 1
nHD : 1
nRot : 26
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -7.482
logP: 11.953
logD7.4 : 4.994
ABSORPTION
Caco-2 Permeability : -5.197
MDCK Permeability : 0.00000462812
Pgp-inhibitor : 0
Pgp-substrate : 0.023
HIA : 0.005
F20% : 0.154
F30% : 0.999
DISTRIBUTION
PPB : 0.994077
VD : 3.233
BBB Penetration : 0.004
Fu : 0.00940719
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.139
CYP 2C19 inhibitor : 0.102
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.967
CYP 2D6 inhibitor : 0.112
CYP 2D6 substrate : 0.021
CYP 3A4 inhibitor : 0.144
CYP 3A4 substrate : 0.013
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MEDICINAL CHEMISTRY
QED : 0.137
SAscore : 2.14
Fsp : 1
MCE-18 : 1
NPscore : 0.424
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 : 0.458
H-HT : 0.006
DILI : 0.061
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.045
Skin Sensitization : 0.978
Carcinogencity : 0.014
Eye Corrosion : 0.994
Eye Irritation : 0.922
Respiratory Toxicity : 0.244
Bioconcentration Factor : 1.133
IGC50 : 6.6
LC50FM : 4.09
LC50DM : 6.282
NR-AR : 0.025
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.116
NR-ER : 0.358
NR-ER-LBD : 0.084
NR-PPAR-gamma : 0.262
SR-ARE : 0.343
SR-ATAD5 : 0.001
SR-HSE : 0.354
SR-MMP : 0.048
SR-p53 : 0.011
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 : 5.049
t1/2 : 0.018
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