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

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Chemoinformaics analysis of Bis-vds


Physiochemical Properties
Molecular Weight 1626.11 nRot 19
Heavy Atom Molecular Weight 1509.18 nRig 7
Exact Molecular Weight 1624.81 nRing 18
Solubility: LogS -3.218 nHRing 12
Solubility: LogP 11.689 No. of Aliphatic Rings 12
Acid Count 0 No. of Aromatic Rings 6
Base Count 4 No. of Aliphatic Carbocycles Rings 2
Atoms Count 232 No. of Aliphatic Hetero Cycles 10
No. of Heavy Atom 116 No. of Aromatic Carbocycles 4
nHetero 26 No. of Aromatic Hetero Cycles 2
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 116 No. of Saturated Hetero Cycles 4
No. of Carbon atom 90 No. of Saturated Rings 6
No. of Nitrogen atom 10 No. of Arom Atom 30
No. of Oxygen atom 14 No. of Arom Bond 32
nHA 22 APOL 255.676
nHD 10 BPOL 141.788
Medicinal Chemistry Properties
QED 0.052
Synth 3.449
Natural Product Likeliness 0.449
NR-PPAR-gamma 0.98
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.007
HIA 0.02
CACO-2 -5.09
Distribution
MDCK 0.00000424
BBB 0.002
PPB 1.01921
VDSS 5.192
Metabolism
FU 0.00889959
CYP1A2-inh 0.043
CYP1A2-sub 0.133
CYP2c19-inh 0.243
CYP2c19-sub 0.042
CYP2c9-inh 0.054
CYP2c9-sub 0.997
CYP2d6-inh 0.171
CYP2d6-sub 0.014
CYP3a4-inh 0.181
CYP3a4-sub 0.015
Excretion
CL 4.726
T12 0.243
Toxicity
hERG 0.012
Ames 0.016
ROA 0.089
SkinSen 0.951
Carcinogencity 0.035
EI 0.833
Respiratory 0.376
NR-Aromatase 0.172
Antiviral Prediction
Antiviral Yes
Prediction 0.833958
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A database of all the medicinal plants having PAN India presence.
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