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

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Chemoinformaics analysis of Scopadulciol


Physiochemical Properties
Molecular Weight 424.581 nRot 3
Heavy Atom Molecular Weight 388.293 nRig 27
Exact Molecular Weight 424.261 nRing 5
Solubility: LogS -5.157 nHRing 0
Solubility: LogP 4.197 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 72.3026
nHD 1 BPOL 39.5875
Medicinal Chemistry Properties
QED 0.679
Synth 5.596
Natural Product Likeliness 2.517
NR-PPAR-gamma 0.571
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.917
Pgp-sub 0
HIA 0.004
CACO-2 -5.019
Distribution
MDCK 0.00002
BBB 0.147
PPB 0.986047
VDSS 1.122
Metabolism
FU 0.0243394
CYP1A2-inh 0.022
CYP1A2-sub 0.456
CYP2c19-inh 0.129
CYP2c19-sub 0.918
CYP2c9-inh 0.205
CYP2c9-sub 0.447
CYP2d6-inh 0.092
CYP2d6-sub 0.104
CYP3a4-inh 0.871
CYP3a4-sub 0.43
Excretion
CL 14.518
T12 0.404
Toxicity
hERG 0.016
Ames 0.015
ROA 0.283
SkinSen 0.028
Carcinogencity 0.06
EI 0.058
Respiratory 0.209
NR-Aromatase 0.919
Antiviral Prediction
Antiviral Yes
Prediction 0.874679
OSADHI

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