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

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Chemoinformaics analysis of PEROVSKONE


Physiochemical Properties
Molecular Weight 450.663 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 31
Exact Molecular Weight 450.313 nRing 7
Solubility: LogS -5.715 nHRing 2
Solubility: LogP 7.038 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 80.5113
nHD 0 BPOL 46.4747
Medicinal Chemistry Properties
QED 0.414
Synth 7.037
Natural Product Likeliness 3.023
NR-PPAR-gamma 0.125
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.247
Pgp-sub 0
HIA 0.149
CACO-2 -5.103
Distribution
MDCK 0.0000145
BBB 0.354
PPB 0.999053
VDSS 2.38
Metabolism
FU 0.0244393
CYP1A2-inh 0.015
CYP1A2-sub 0.814
CYP2c19-inh 0.283
CYP2c19-sub 0.947
CYP2c9-inh 0.289
CYP2c9-sub 0.074
CYP2d6-inh 0.296
CYP2d6-sub 0.108
CYP3a4-inh 0.727
CYP3a4-sub 0.896
Excretion
CL 9.581
T12 0.005
Toxicity
hERG 0.033
Ames 0.024
ROA 0.959
SkinSen 0.012
Carcinogencity 0.818
EI 0.021
Respiratory 0.978
NR-Aromatase 0.811
Antiviral Prediction
Antiviral Yes
Prediction 0.707925
OSADHI

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