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

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Chemoinformaics analysis of Ohchinal


Physiochemical Properties
Molecular Weight 588.697 nRot 6
Heavy Atom Molecular Weight 548.377 nRig 36
Exact Molecular Weight 588.272 nRing 7
Solubility: LogS -4.86 nHRing 3
Solubility: LogP 3.84 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 8 No. of Arom Bond 11
nHA 8 APOL 91.5377
nHD 0 BPOL 51.4123
Medicinal Chemistry Properties
QED 0.242
Synth 5.382
Natural Product Likeliness 2.96
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.95
HIA 0.012
CACO-2 -5.063
Distribution
MDCK 0.0000394
BBB 0.901
PPB 0.932793
VDSS 2.959
Metabolism
FU 0.0563959
CYP1A2-inh 0.006
CYP1A2-sub 0.118
CYP2c19-inh 0.06
CYP2c19-sub 0.222
CYP2c9-inh 0.263
CYP2c9-sub 0.06
CYP2d6-inh 0.031
CYP2d6-sub 0.141
CYP3a4-inh 0.412
CYP3a4-sub 0.657
Excretion
CL 15.225
T12 0.009
Toxicity
hERG 0.027
Ames 0.013
ROA 0.979
SkinSen 0.044
Carcinogencity 0.054
EI 0.021
Respiratory 0.967
NR-Aromatase 0.896
Antiviral Prediction
Antiviral Yes
Prediction 0.877191
OSADHI

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