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Details of : 1-Heptatriacotanol
Canonical Smiles : Ccccccccccccccccccccccccccccccco
Inchi Key : Roobhhsrwjoksh-Uhfffaoysa-N
IUPAC : Hentriacontan-1-Ol
Pubchem ID : 68345
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.5
Volume : 553.522
Density : 0.817
nHA : 1
nHD : 1
nRot : 29
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.667
logP: 13.055
logD7.4 : 4.704
ABSORPTION
Caco-2 Permeability : -5.445
MDCK Permeability : 0.00000189141
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.024
F30% : 1
DISTRIBUTION
PPB : 1.00049
VD : 4.94
BBB Penetration : 0.002
Fu : 0.00758001
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.119
CYP 2C19 inhibitor : 0.093
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.977
CYP 2D6 inhibitor : 0.048
CYP 2D6 substrate : 0.009
CYP 3A4 inhibitor : 0.114
CYP 3A4 substrate : 0.008
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MEDICINAL CHEMISTRY
QED : 0.112
SAscore : 1.512
Fsp : 1
MCE-18 : 0
NPscore : 0.235
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 : 0.647
H-HT : 0.004
DILI : 0.261
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.021
Skin Sensitization : 0.983
Carcinogencity : 0.014
Eye Corrosion : 0.996
Eye Irritation : 0.914
Respiratory Toxicity : 0.251
Bioconcentration Factor : 0.926
IGC50 : 6.92
LC50FM : 4.717
LC50DM : 6.316
NR-AR : 0.007
NR-AR-LBD: 0.001
NR-AhR : 0.009
NR-Aromatase : 0.098
NR-ER : 0.357
NR-ER-LBD : 0.249
NR-PPAR-gamma : 0.152
SR-ARE : 0.303
SR-ATAD5 : 0.001
SR-HSE : 0.634
SR-MMP : 0.013
SR-p53 : 0.004
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 : 4.762
t1/2 : 0.009
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