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Details of : Allophanic acid
Canonical Smiles : C(=O)(N)NC(=O)O
Inchi Key : AVWRKZWQTYIKIY-UHFFFAOYSA-N
IUPAC : carbamoylcarbamic acid
Pubchem ID : 150833
Smiles : NC(=O)NC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 104.02
Volume : 86.24
Density : 1.206
nHA : 5
nHD : 4
nRot : 2
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 1
Stereo Centers : 0
TPSA : 92.42
logS : -0.75
logP: -1.479
logD7.4 : -1.207
ABSORPTION
Caco-2 Permeability : -5.72
MDCK Permeability : 0.00195285
Pgp-inhibitor : 0.001
Pgp-substrate : 0.968
HIA : 0.008
F20% : 0.004
F30% : 0.009
DISTRIBUTION
PPB : 0.0634769
VD : 0.355
BBB Penetration : 0.995
Fu : 0.824858
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.107
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.331
CYP 2D6 inhibitor : 0.083
CYP 2D6 substrate : 0.206
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.38
SAscore : 2.423
Fsp : 0
MCE-18 : 0
NPscore : -0.387
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 : 0.01
H-HT : 0.113
DILI : 0.973
AMES Toxicity : 0.077
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.011
Skin Sensitization : 0.615
Carcinogencity : 0.027
Eye Corrosion : 0.003
Eye Irritation : 0.126
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.098
IGC50 : 1.728
LC50FM : 1.789
LC50DM : 1.717
NR-AR : 0.124
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.003
NR-ER : 0.464
NR-ER-LBD : 0.039
NR-PPAR-gamma : 0.002
SR-ARE : 0.014
SR-ATAD5 : 0.004
SR-HSE : 0.014
SR-MMP : 0.012
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.563
t1/2 : 0.806
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