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

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Chemoinformaics analysis of Protoberberine


Physiochemical Properties
Molecular Weight 232.306 nRot 0
Heavy Atom Molecular Weight 218.194 nRig 21
Exact Molecular Weight 232.112 nRing 4
Solubility: LogS -5.769 nHRing 2
Solubility: LogP 4.568 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 0 No. of Arom Bond 17
nHA 0 APOL 38.8251
nHD 0 BPOL 15.7549
Medicinal Chemistry Properties
QED 0.523
Synth 2.419
Natural Product Likeliness 0.892
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.035
Pgp-sub 1
HIA 0.015
CACO-2 -4.708
Distribution
MDCK 0.0000269
BBB 0.975
PPB 0.953303
VDSS 2.145
Metabolism
FU 0.0294961
CYP1A2-inh 0.65
CYP1A2-sub 0.879
CYP2c19-inh 0.065
CYP2c19-sub 0.317
CYP2c9-inh 0.015
CYP2c9-sub 0.07
CYP2d6-inh 0.99
CYP2d6-sub 0.889
CYP3a4-inh 0.017
CYP3a4-sub 0.235
Excretion
CL 7.085
T12 0.212
Toxicity
hERG 0.179
Ames 0.726
ROA 0.302
SkinSen 0.751
Carcinogencity 0.663
EI 0.729
Respiratory 0.113
NR-Aromatase 0.884
Antiviral Prediction
Antiviral Yes
Prediction 0.685153
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A database of all the medicinal plants having PAN India presence.
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