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Details of : Malvalic acid
Canonical Smiles : CCCCCCCCC1=C(C1)CCCCCCC(=O)O
Inchi Key : HPSSZFFAYWBIPY-UHFFFAOYSA-N
IUPAC : 7-(2-octylcyclopropen-1-yl)heptanoic acid
Pubchem ID : 10416
Smiles : CCCCCCCCC1=C(C1)CCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.24
Volume : 323.635
Density : 0.866
nHA : 2
nHD : 1
nRot : 14
nRing : 1
Max Ring : 3
nHet: 2
fChar : 0
nRig : 4
Flexibility : 3.5
Stereo Centers : 0
TPSA : 37.3
logS : -4.334
logP: 6.229
logD7.4 : 3.917
ABSORPTION
Caco-2 Permeability : -5.06
MDCK Permeability : 0.0000220826
Pgp-inhibitor : 0.071
Pgp-substrate : 0
HIA : 0.003
F20% : 0.807
F30% : 0.156
DISTRIBUTION
PPB : 0.970757
VD : 0.846
BBB Penetration : 0.069
Fu : 0.00649248
METABOLISM
CYP 1A2 inhibitor : 0.22
CYP 1A2 substrate : 0.19
CYP 2C19 inhibitor : 0.129
CYP 2C19 substrate : 0.07
CYP 2C9 inhibitor : 0.28
CYP 2C9 substrate : 0.985
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.087
CYP 3A4 inhibitor : 0.051
CYP 3A4 substrate : 0.029
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MEDICINAL CHEMISTRY
QED : 0.319
SAscore : 2.385
Fsp : 0.833
MCE-18 : 6.364
NPscore : 0.77
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.03
DILI : 0.394
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.015
Skin Sensitization : 0.921
Carcinogencity : 0.108
Eye Corrosion : 0.89
Eye Irritation : 0.953
Respiratory Toxicity : 0.394
Bioconcentration Factor : 0.71
IGC50 : 4.877
LC50FM : 5.364
LC50DM : 4.229
NR-AR : 0.375
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.011
NR-ER : 0.287
NR-ER-LBD : 0.058
NR-PPAR-gamma : 0.976
SR-ARE : 0.135
SR-ATAD5 : 0.002
SR-HSE : 0.21
SR-MMP : 0.057
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
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 : 2.048
t1/2 : 0.645
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