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

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Chemoinformaics analysis of verarine


Physiochemical Properties
Molecular Weight 434.353 nRot 3
Heavy Atom Molecular Weight 416.209 nRig 6
Exact Molecular Weight 434.085 nRing 4
Solubility: LogS -0.616 nHRing 2
Solubility: LogP 0.311 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 54.2243
nHD 7 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.636
Synth 1.625
Natural Product Likeliness 0.758
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.624
CACO-2 -4.863
Distribution
MDCK 0.0000721
BBB 0.181
PPB 0.169503
VDSS 2.958
Metabolism
FU 0.751895
CYP1A2-inh 0.401
CYP1A2-sub 0.755
CYP2c19-inh 0.093
CYP2c19-sub 0.158
CYP2c9-inh 0.023
CYP2c9-sub 0.832
CYP2d6-inh 0.436
CYP2d6-sub 0.909
CYP3a4-inh 0.021
CYP3a4-sub 0.241
Excretion
CL 13.101
T12 0.851
Toxicity
hERG 0.133
Ames 0.101
ROA 0.926
SkinSen 0.873
Carcinogencity 0.091
EI 0.45
Respiratory 0.813
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.853929
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A database of all the medicinal plants having PAN India presence.
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