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Details of : n-Tritriacontane
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Inchi Key : SUJUOAZFECLBOA-UHFFFAOYSA-N
IUPAC : tritriacontane
Pubchem ID : 12411
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 464.53
Volume : 579.324
Density : 0.802
nHA : 0
nHD : 0
nRot : 30
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -8.283
logP: 15.14
logD7.4 : 5.416
ABSORPTION
Caco-2 Permeability : -5.571
MDCK Permeability : 0.00000152908
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.036
F30% : 1
DISTRIBUTION
PPB : 1.03581
VD : 5.935
BBB Penetration : 0.001
Fu : 0.00525881
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.108
CYP 2C19 inhibitor : 0.082
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.982
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.008
CYP 3A4 inhibitor : 0.102
CYP 3A4 substrate : 0.007
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MEDICINAL CHEMISTRY
QED : 0.093
SAscore : 1.127
Fsp : 1
MCE-18 : 0
NPscore : 0.074
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.534
H-HT : 0.003
DILI : 0.515
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.058
Skin Sensitization : 0.985
Carcinogencity : 0.01
Eye Corrosion : 0.997
Eye Irritation : 0.922
Respiratory Toxicity : 0.12
Bioconcentration Factor : 0.739
IGC50 : 7.296
LC50FM : 4.851
LC50DM : 6.468
NR-AR : 0.01
NR-AR-LBD: 0.001
NR-AhR : 0.006
NR-Aromatase : 0.055
NR-ER : 0.348
NR-ER-LBD : 0.237
NR-PPAR-gamma : 0.038
SR-ARE : 0.239
SR-ATAD5 : 0.002
SR-HSE : 0.269
SR-MMP : 0.003
SR-p53 : 0.001
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 : 4.163
t1/2 : 0.003
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