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

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Chemoinformaics analysis of Pongacoumestan


Physiochemical Properties
Molecular Weight 298.25 nRot 1
Heavy Atom Molecular Weight 288.17 nRig 21
Exact Molecular Weight 298.048 nRing 4
Solubility: LogS -4.335 nHRing 2
Solubility: LogP 2.867 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 17
No. of Oxygen atom 6 No. of Arom Bond 20
nHA 6 APOL 38.1999
nHD 2 BPOL 16.1081
Medicinal Chemistry Properties
QED 0.524
Synth 2.633
Natural Product Likeliness 1.517
NR-PPAR-gamma 0.945
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0.11
HIA 0.023
CACO-2 -4.938
Distribution
MDCK 0.0000269
BBB 0.008
PPB 0.882636
VDSS 0.74
Metabolism
FU 0.171324
CYP1A2-inh 0.984
CYP1A2-sub 0.866
CYP2c19-inh 0.295
CYP2c19-sub 0.069
CYP2c9-inh 0.62
CYP2c9-sub 0.933
CYP2d6-inh 0.511
CYP2d6-sub 0.618
CYP3a4-inh 0.456
CYP3a4-sub 0.106
Excretion
CL 8.518
T12 0.786
Toxicity
hERG 0.003
Ames 0.459
ROA 0.451
SkinSen 0.754
Carcinogencity 0.716
EI 0.67
Respiratory 0.26
NR-Aromatase 0.899
Antiviral Prediction
Antiviral Yes
Prediction 0.634643
OSADHI

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