Canonical Smiles : CC(=CCCC(C)(C#C)O)C
Inchi Key : YWTIDNZYLFTNQQ-UHFFFAOYSA-N
IUPAC : 3,7-dimethyloct-6-en-1-yn-3-ol
Pubchem ID : 62842
Smiles : C#CC(C)(O)CCC=C(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 182.397
Density : 0.834
nHA : 1
nHD : 1
nRot : 3
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 1.5
Stereo Centers : 1
TPSA : 20.23
logS : -2.04
logP: 2.513
logD7.4 : 2.374
ABSORPTION
Caco-2 Permeability : -4.325
MDCK Permeability : 0.0000324009
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.152
F30% : 0.017
DISTRIBUTION
PPB : 0.898638
VD : 0.865
BBB Penetration : 0.99
Fu : 0.0591073
METABOLISM
CYP 1A2 inhibitor : 0.473
CYP 1A2 substrate : 0.636
CYP 2C19 inhibitor : 0.694
CYP 2C19 substrate : 0.878
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.562
CYP 2D6 inhibitor : 0.094
CYP 2D6 substrate : 0.09
CYP 3A4 inhibitor : 0.067
CYP 3A4 substrate : 0.476
|
|
MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 3.652
Fsp : 0.6
MCE-18 : 4
NPscore : 1.689
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.652
DILI : 0.049
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.025
Skin Sensitization : 0.512
Carcinogencity : 0.67
Eye Corrosion : 0.354
Eye Irritation : 0.98
Respiratory Toxicity : 0.071
Bioconcentration Factor : 1.194
IGC50 : 2.16
LC50FM : 3.013
LC50DM : 4.895
NR-AR : 0.01
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.013
NR-ER : 0.093
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.003
SR-ARE : 0.036
SR-ATAD5 : 0.008
SR-HSE : 0.153
SR-MMP : 0.217
SR-p53 : 0.017
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 : 7.855
t1/2 : 0.556
|