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Details of : 1-(1-Heptadecynyl)Cyclopentanol
Canonical Smiles : Cccccccccccccccc#Cc1(Cccc1)O
Inchi Key : Rckomrrqvwfqge-Uhfffaoysa-N
IUPAC : 1-Heptadec-1-Ynylcyclopentan-1-Ol
Pubchem ID : 536340
Smiles : CCCCCCCCCCCCCCCC#CC1(O)CCCC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.31
Volume : 384.029
Density : 0.834
nHA : 1
nHD : 1
nRot : 13
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 6
Flexibility : 2.167
Stereo Centers : 0
TPSA : 20.23
logS : -6.673
logP: 8.209
logD7.4 : 4.632
ABSORPTION
Caco-2 Permeability : -4.819
MDCK Permeability : 0.00000812337
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.004
F20% : 0.873
F30% : 0.977
DISTRIBUTION
PPB : 0.978077
VD : 1.181
BBB Penetration : 0.163
Fu : 0.00683875
METABOLISM
CYP 1A2 inhibitor : 0.14
CYP 1A2 substrate : 0.19
CYP 2C19 inhibitor : 0.575
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.129
CYP 2C9 substrate : 0.983
CYP 2D6 inhibitor : 0.369
CYP 2D6 substrate : 0.063
CYP 3A4 inhibitor : 0.249
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.293
SAscore : 2.463
Fsp : 0.909
MCE-18 : 7.429
NPscore : 0.57
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 : 0.112
H-HT : 0.017
DILI : 0.053
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.316
Skin Sensitization : 0.945
Carcinogencity : 0.066
Eye Corrosion : 0.965
Eye Irritation : 0.926
Respiratory Toxicity : 0.787
Bioconcentration Factor : 1.964
IGC50 : 5.718
LC50FM : 6.024
LC50DM : 5.917
NR-AR : 0.033
NR-AR-LBD: 0.003
NR-AhR : 0.043
NR-Aromatase : 0.369
NR-ER : 0.4
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.668
SR-ARE : 0.452
SR-ATAD5 : 0.003
SR-HSE : 0.546
SR-MMP : 0.311
SR-p53 : 0.046
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 : 3
EXCRETION
CL : 5.586
t1/2 : 0.038
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