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

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Chemoinformaics analysis of Acrovestone


Physiochemical Properties
Molecular Weight 554.68 nRot 11
Heavy Atom Molecular Weight 512.344 nRig 16
Exact Molecular Weight 554.288 nRing 2
Solubility: LogS -3.564 nHRing 0
Solubility: LogP 7.691 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 87.8613
nHD 5 BPOL 45.6067
Medicinal Chemistry Properties
QED 0.15
Synth 4.013
Natural Product Likeliness 1.324
NR-PPAR-gamma 0.387
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.859
Pgp-sub 0.732
HIA 0.584
CACO-2 -5.203
Distribution
MDCK 0.0000111
BBB 0.001
PPB 0.973552
VDSS 1.363
Metabolism
FU 0.0503869
CYP1A2-inh 0.054
CYP1A2-sub 0.713
CYP2c19-inh 0.532
CYP2c19-sub 0.57
CYP2c9-inh 0.663
CYP2c9-sub 0.978
CYP2d6-inh 0.052
CYP2d6-sub 0.141
CYP3a4-inh 0.086
CYP3a4-sub 0.235
Excretion
CL 3.174
T12 0.042
Toxicity
hERG 0.003
Ames 0.01
ROA 0.134
SkinSen 0.93
Carcinogencity 0.034
EI 0.608
Respiratory 0.145
NR-Aromatase 0.761
Antiviral Prediction
Antiviral Yes
Prediction 0.865637
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A database of all the medicinal plants having PAN India presence.
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