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

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Chemoinformaics analysis of Padmatin


Physiochemical Properties
Molecular Weight 318.281 nRot 2
Heavy Atom Molecular Weight 304.169 nRig 18
Exact Molecular Weight 318.074 nRing 3
Solubility: LogS -2.88 nHRing 1
Solubility: LogP 1.05 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 41.6691
nHD 4 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.621
Synth 3.446
Natural Product Likeliness 1.366
NR-PPAR-gamma 0.773
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.137
HIA 0.011
CACO-2 -5.577
Distribution
MDCK 0.00000432
BBB 0.028
PPB 0.92981
VDSS 0.692
Metabolism
FU 0.0671651
CYP1A2-inh 0.052
CYP1A2-sub 0.307
CYP2c19-inh 0.04
CYP2c19-sub 0.172
CYP2c9-inh 0.368
CYP2c9-sub 0.881
CYP2d6-inh 0.175
CYP2d6-sub 0.415
CYP3a4-inh 0.131
CYP3a4-sub 0.345
Excretion
CL 8.145
T12 0.73
Toxicity
hERG 0.058
Ames 0.439
ROA 0.3
SkinSen 0.915
Carcinogencity 0.033
EI 0.899
Respiratory 0.467
NR-Aromatase 0.578
Antiviral Prediction
Antiviral Yes
Prediction 0.838049
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A database of all the medicinal plants having PAN India presence.
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