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Details of : Patriscabratine
Canonical Smiles : Cc(=O)Nc(Cc1=Cc=Cc=C1)Coc(=O)C(Cc2=Cc=Cc=C2)Nc(=O)C3=Cc=Cc=C3
Inchi Key : Ubqcfeasttxikb-Uhfffaoysa-N
IUPAC : (2-Acetamido-3-Phenylpropyl) 2-Benzamido-3-Phenylpropanoate
Pubchem ID : 5320433
Smiles : CC(=O)NC(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 444.2
Volume : 475.396
Density : 0.934
nHA : 6
nHD : 2
nRot : 13
nRing : 3
Max Ring : 6
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.619
Stereo Centers : 2
TPSA : 84.5
logS : -4.192
logP: 3.169
logD7.4 : 3.244
ABSORPTION
Caco-2 Permeability : -4.985
MDCK Permeability : 0.000182209
Pgp-inhibitor : 0.762
Pgp-substrate : 0.005
HIA : 0.124
F20% : 0.981
F30% : 0.109
DISTRIBUTION
PPB : 0.955521
VD : 0.537
BBB Penetration : 0.154
Fu : 0.0617357
METABOLISM
CYP 1A2 inhibitor : 0.271
CYP 1A2 substrate : 0.068
CYP 2C19 inhibitor : 0.761
CYP 2C19 substrate : 0.08
CYP 2C9 inhibitor : 0.915
CYP 2C9 substrate : 0.178
CYP 2D6 inhibitor : 0.149
CYP 2D6 substrate : 0.238
CYP 3A4 inhibitor : 0.908
CYP 3A4 substrate : 0.578
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MEDICINAL CHEMISTRY
QED : 0.47
SAscore : 2.736
Fsp : 0.222
MCE-18 : 34
NPscore : -0.09
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.421
H-HT : 0.443
DILI : 0.884
AMES Toxicity : 0.473
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.108
Skin Sensitization : 0.296
Carcinogencity : 0.372
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.014
Bioconcentration Factor : 0.473
IGC50 : 3.603
LC50FM : 4.556
LC50DM : 4.649
NR-AR : 0.046
NR-AR-LBD: 0.275
NR-AhR : 0.018
NR-Aromatase : 0.015
NR-ER : 0.255
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.344
SR-ARE : 0.198
SR-ATAD5 : 0.046
SR-HSE : 0.012
SR-MMP : 0.408
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.202
t1/2 : 0.608
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