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

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Chemoinformaics analysis of Sophocarpidine


Physiochemical Properties
Molecular Weight 262.353 nRot 0
Heavy Atom Molecular Weight 240.177 nRig 21
Exact Molecular Weight 262.168 nRing 4
Solubility: LogS 0.065 nHRing 4
Solubility: LogP 0.146 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 43.5234
nHD 0 BPOL 26.6566
Medicinal Chemistry Properties
QED 0.492
Synth 5.023
Natural Product Likeliness 2.395
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.999
HIA 0.988
CACO-2 -5.491
Distribution
MDCK 0.0000103
BBB 0.575
PPB 0.159012
VDSS 0.821
Metabolism
FU 0.708256
CYP1A2-inh 0.028
CYP1A2-sub 0.251
CYP2c19-inh 0.037
CYP2c19-sub 0.592
CYP2c9-inh 0.008
CYP2c9-sub 0.236
CYP2d6-inh 0.009
CYP2d6-sub 0.311
CYP3a4-inh 0.021
CYP3a4-sub 0.238
Excretion
CL 7.648
T12 0.959
Toxicity
hERG 0.02
Ames 0.015
ROA 0.477
SkinSen 0.918
Carcinogencity 0.865
EI 0.32
Respiratory 0.944
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.738555
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A database of all the medicinal plants having PAN India presence.
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