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

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Chemoinformaics analysis of VENTILONE B


Physiochemical Properties
Molecular Weight 302.238 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 21
Exact Molecular Weight 302.043 nRing 4
Solubility: LogS -4.567 nHRing 2
Solubility: LogP 3.169 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 37.3319
nHD 1 BPOL 18.7121
Medicinal Chemistry Properties
QED 0.732
Synth 3.105
Natural Product Likeliness 1.808
NR-PPAR-gamma 0.056
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.955
Pgp-sub 0
HIA 0.007
CACO-2 -4.78
Distribution
MDCK 0.0000183
BBB 0.033
PPB 0.972944
VDSS 0.405
Metabolism
FU 0.0394837
CYP1A2-inh 0.878
CYP1A2-sub 0.855
CYP2c19-inh 0.194
CYP2c19-sub 0.111
CYP2c9-inh 0.637
CYP2c9-sub 0.761
CYP2d6-inh 0.412
CYP2d6-sub 0.248
CYP3a4-inh 0.702
CYP3a4-sub 0.16
Excretion
CL 13.496
T12 0.092
Toxicity
hERG 0.015
Ames 0.895
ROA 0.858
SkinSen 0.16
Carcinogencity 0.931
EI 0.867
Respiratory 0.373
NR-Aromatase 0.26
Antiviral Prediction
Antiviral Yes
Prediction 0.740509
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A database of all the medicinal plants having PAN India presence.
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