Plant List having: Allantoin

Sl. No. Plant Name
1 Dioscorea alata
2 Plantago major


Details of : Allantoin

Canonical Smiles : C1(C(=O)Nc(=O)N1)Nc(=O)N

Inchi Key : Pojwudadgalrab-Uhfffaoysa-N

IUPAC : (2,5-Dioxoimidazolidin-4-Yl)Urea

Pubchem ID : 204

Smiles : NC(=O)Nc1[nH]c(=O)[nH]c1O

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PHYSICOCHEMICAL PROPERTIES

Molecular Weight : 158.04
Volume : 131.632
Density : 1.201
nHA : 7
nHD : 6
nRot : 2
nRing : 1
Max Ring : 5
nHet: 7
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 0
TPSA : 124
logS : -3.03
logP: -1.586
logD7.4 : -0.643
ABSORPTION

Caco-2 Permeability : -5.995
MDCK Permeability : 0.0000133579
Pgp-inhibitor : 0
Pgp-substrate : 0.757
HIA : 0.923
F20% : 0.067
F30% : 0.014
DISTRIBUTION

PPB : 0.127797
VD : 0.574
BBB Penetration : 0.193
Fu : 0.716718
METABOLISM

CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.97
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.067
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.066
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.074
MEDICINAL CHEMISTRY

QED : 0.356
SAscore : 3.126
Fsp : 0
MCE-18 : 7
NPscore : -0.841
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 : 0.005
H-HT : 0.101
DILI : 0.982
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.005
Skin Sensitization : 0.268
Carcinogencity : 0.111
Eye Corrosion : 0.003
Eye Irritation : 0.068
Respiratory Toxicity : 0.023
Bioconcentration Factor : -0.01
IGC50 : 1.125
LC50FM : 2.632
LC50DM : 2.905
NR-AR : 0.01
NR-AR-LBD: 0.001
NR-AhR : 0.016
NR-Aromatase : 0.002
NR-ER : 0.104
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.001
SR-ARE : 0.018
SR-ATAD5 : 0.009
SR-HSE : 0.005
SR-MMP : 0.027
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION

CL : 9.134
t1/2 : 0.906