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Details of : 1-Octadecyne
Canonical Smiles : CCCCCCCCCCCCCCCCC#C
Inchi Key : IYDNQWWOZQLMRH-UHFFFAOYSA-N
IUPAC : octadec-1-yne
Pubchem ID : 69425
Smiles : CCCCCCCCCCCCCCCCC#C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 250.27
Volume : 314.611
Density : 0.795
nHA : 0
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 1
Flexibility : 14
Stereo Centers : 0
TPSA : 0
logS : -7.045
logP: 8.104
logD7.4 : 4.38
ABSORPTION
Caco-2 Permeability : -4.82
MDCK Permeability : 0.00000743236
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.177
F30% : 0.995
DISTRIBUTION
PPB : 0.980244
VD : 3.584
BBB Penetration : 0.112
Fu : 0.00893507
METABOLISM
CYP 1A2 inhibitor : 0.38
CYP 1A2 substrate : 0.187
CYP 2C19 inhibitor : 0.488
CYP 2C19 substrate : 0.194
CYP 2C9 inhibitor : 0.147
CYP 2C9 substrate : 0.957
CYP 2D6 inhibitor : 0.501
CYP 2D6 substrate : 0.05
CYP 3A4 inhibitor : 0.273
CYP 3A4 substrate : 0.05
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MEDICINAL CHEMISTRY
QED : 0.244
SAscore : 1.942
Fsp : 0.889
MCE-18 : 0
NPscore : 0.216
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 : 0.226
H-HT : 0.025
DILI : 0.202
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.081
Skin Sensitization : 0.958
Carcinogencity : 0.089
Eye Corrosion : 0.982
Eye Irritation : 0.965
Respiratory Toxicity : 0.717
Bioconcentration Factor : 2.026
IGC50 : 5.616
LC50FM : 6.074
LC50DM : 5.684
NR-AR : 0.036
NR-AR-LBD: 0.002
NR-AhR : 0.019
NR-Aromatase : 0.096
NR-ER : 0.376
NR-ER-LBD : 0.096
NR-PPAR-gamma : 0.181
SR-ARE : 0.335
SR-ATAD5 : 0.023
SR-HSE : 0.364
SR-MMP : 0.115
SR-p53 : 0.029
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.326
t1/2 : 0.07
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