OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of 2-PROPEN-1-ONE


Physiochemical Properties
Molecular Weight 56.064 nRot 1
Heavy Atom Molecular Weight 52.032 nRig 2
Exact Molecular Weight 56.0262 nRing 0
Solubility: LogS 0.754 nHRing 0
Solubility: LogP 0.235 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 8 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 8.47917
nHD 0 BPOL 4.88083
Medicinal Chemistry Properties
QED 0.313
Synth 3.297
Natural Product Likeliness 1.556
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.222
Distribution
MDCK 0.0000474
BBB 0.98
PPB 0.13226
VDSS 1.379
Metabolism
FU 0.829661
CYP1A2-inh 0.156
CYP1A2-sub 0.127
CYP2c19-inh 0.033
CYP2c19-sub 0.416
CYP2c9-inh 0.015
CYP2c9-sub 0.347
CYP2d6-inh 0.004
CYP2d6-sub 0.523
CYP3a4-inh 0.006
CYP3a4-sub 0.158
Excretion
CL 6.613
T12 0.795
Toxicity
hERG 0.004
Ames 0.962
ROA 0.984
SkinSen 0.934
Carcinogencity 0.85
EI 0.995
Respiratory 0.978
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.905361
OSADHI

A database of all the medicinal plants having PAN India presence.
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