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

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Chemoinformaics analysis of Ayapin


Physiochemical Properties
Molecular Weight 190.154 nRot 0
Heavy Atom Molecular Weight 184.106 nRig 16
Exact Molecular Weight 190.027 nRing 3
Solubility: LogS -2.707 nHRing 2
Solubility: LogP 1.476 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 23.9088
nHD 0 BPOL 12.0952
Medicinal Chemistry Properties
QED 0.591
Synth 2.174
Natural Product Likeliness 0.759
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.012
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.687
Distribution
MDCK 0.0000292
BBB 0.111
PPB 0.885897
VDSS 0.833
Metabolism
FU 0.142421
CYP1A2-inh 0.994
CYP1A2-sub 0.6
CYP2c19-inh 0.846
CYP2c19-sub 0.133
CYP2c9-inh 0.168
CYP2c9-sub 0.868
CYP2d6-inh 0.936
CYP2d6-sub 0.882
CYP3a4-inh 0.754
CYP3a4-sub 0.199
Excretion
CL 15.107
T12 0.549
Toxicity
hERG 0.165
Ames 0.122
ROA 0.117
SkinSen 0.193
Carcinogencity 0.947
EI 0.917
Respiratory 0.159
NR-Aromatase 0.032
Antiviral Prediction
Antiviral No
Prediction 0.803553
OSADHI

A database of all the medicinal plants having PAN India presence.
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