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

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Chemoinformaics analysis of Ohchinolide-A


Physiochemical Properties
Molecular Weight 646.733 nRot 5
Heavy Atom Molecular Weight 604.397 nRig 39
Exact Molecular Weight 646.278 nRing 7
Solubility: LogS -4.786 nHRing 3
Solubility: LogP 4.043 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 89 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 10 No. of Arom Bond 11
nHA 10 APOL 97.8153
nHD 0 BPOL 56.0227
Medicinal Chemistry Properties
QED 0.232
Synth 5.417
Natural Product Likeliness 2.69
NR-PPAR-gamma 0.934
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.989
HIA 0.022
CACO-2 -5.116
Distribution
MDCK 0.0000856
BBB 0.681
PPB 0.983797
VDSS 3.095
Metabolism
FU 0.0605398
CYP1A2-inh 0.007
CYP1A2-sub 0.065
CYP2c19-inh 0.054
CYP2c19-sub 0.113
CYP2c9-inh 0.264
CYP2c9-sub 0.082
CYP2d6-inh 0.024
CYP2d6-sub 0.071
CYP3a4-inh 0.366
CYP3a4-sub 0.705
Excretion
CL 11.457
T12 0.017
Toxicity
hERG 0.033
Ames 0.01
ROA 0.986
SkinSen 0.017
Carcinogencity 0.033
EI 0.014
Respiratory 0.921
NR-Aromatase 0.368
Antiviral Prediction
Antiviral Yes
Prediction 0.93107
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A database of all the medicinal plants having PAN India presence.
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