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Details of : 1-Triacontanol
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Inchi Key : REZQBEBOWJAQKS-UHFFFAOYSA-N
IUPAC : triacontan-1-ol
Pubchem ID : 68972
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 438.48
Volume : 536.226
Density : 0.818
nHA : 1
nHD : 1
nRot : 28
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.601
logP: 12.664
logD7.4 : 4.657
ABSORPTION
Caco-2 Permeability : -5.399
MDCK Permeability : 0.00000222189
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.027
F30% : 1
DISTRIBUTION
PPB : 0.996351
VD : 4.802
BBB Penetration : 0.002
Fu : 0.00813761
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.124
CYP 2C19 inhibitor : 0.098
CYP 2C19 substrate : 0.043
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.976
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.01
CYP 3A4 inhibitor : 0.12
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.12
SAscore : 1.504
Fsp : 1
MCE-18 : 0
NPscore : 0.242
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 : 0.612
H-HT : 0.005
DILI : 0.249
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.02
Skin Sensitization : 0.982
Carcinogencity : 0.015
Eye Corrosion : 0.996
Eye Irritation : 0.914
Respiratory Toxicity : 0.273
Bioconcentration Factor : 0.998
IGC50 : 6.822
LC50FM : 4.824
LC50DM : 6.26
NR-AR : 0.008
NR-AR-LBD: 0.001
NR-AhR : 0.009
NR-Aromatase : 0.106
NR-ER : 0.358
NR-ER-LBD : 0.238
NR-PPAR-gamma : 0.163
SR-ARE : 0.308
SR-ATAD5 : 0.002
SR-HSE : 0.634
SR-MMP : 0.015
SR-p53 : 0.005
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 : 4.79
t1/2 : 0.011
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