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Details of : 7-Triacosene
Canonical Smiles : CCCCCCCCCCCCCCCC=CCCCCCC
Inchi Key : IRYCVIRCWSSJOW-FYWRMAATSA-N
IUPAC : (E)-tricos-7-ene
Pubchem ID : 6365493
Smiles : CCCCCCC=CCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.36
Volume : 403.728
Density : 0.798
nHA : 0
nHD : 0
nRot : 19
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 19
Stereo Centers : 0
TPSA : 0
logS : -7.487
logP: 10.701
logD7.4 : 5.146
ABSORPTION
Caco-2 Permeability : -4.953
MDCK Permeability : 0.00000576823
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.101
F30% : 0.982
DISTRIBUTION
PPB : 0.995595
VD : 5.075
BBB Penetration : 0.028
Fu : 0.0138528
METABOLISM
CYP 1A2 inhibitor : 0.108
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.227
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.065
CYP 2C9 substrate : 0.966
CYP 2D6 inhibitor : 0.168
CYP 2D6 substrate : 0.053
CYP 3A4 inhibitor : 0.206
CYP 3A4 substrate : 0.023
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MEDICINAL CHEMISTRY
QED : 0.164
SAscore : 1.69
Fsp : 0.913
MCE-18 : 0
NPscore : 0.561
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 : 0.201
H-HT : 0.003
DILI : 0.069
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.036
Skin Sensitization : 0.974
Carcinogencity : 0.034
Eye Corrosion : 0.995
Eye Irritation : 0.932
Respiratory Toxicity : 0.075
Bioconcentration Factor : 1.695
IGC50 : 6.04
LC50FM : 5.571
LC50DM : 6.123
NR-AR : 0.045
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.183
NR-ER : 0.342
NR-ER-LBD : 0.066
NR-PPAR-gamma : 0.09
SR-ARE : 0.203
SR-ATAD5 : 0.004
SR-HSE : 0.498
SR-MMP : 0.171
SR-p53 : 0.02
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 : 4.544
t1/2 : 0.026
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