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

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Chemoinformaics analysis of Jatrophon


Physiochemical Properties
Molecular Weight 312.409 nRot 0
Heavy Atom Molecular Weight 288.217 nRig 20
Exact Molecular Weight 312.173 nRing 3
Solubility: LogS -4.096 nHRing 2
Solubility: LogP 3.286 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 51.809
nHD 0 BPOL 27.549
Medicinal Chemistry Properties
QED 0.681
Synth 6.488
Natural Product Likeliness 1.928
NR-PPAR-gamma 0.316
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.004
HIA 0.02
CACO-2 -4.713
Distribution
MDCK 0.0000217
BBB 0.105
PPB 0.877656
VDSS 2.568
Metabolism
FU 0.0808578
CYP1A2-inh 0.031
CYP1A2-sub 0.145
CYP2c19-inh 0.066
CYP2c19-sub 0.831
CYP2c9-inh 0.136
CYP2c9-sub 0.059
CYP2d6-inh 0.032
CYP2d6-sub 0.053
CYP3a4-inh 0.608
CYP3a4-sub 0.906
Excretion
CL 5.132
T12 0.812
Toxicity
hERG 0.034
Ames 0.042
ROA 0.313
SkinSen 0.653
Carcinogencity 0.917
EI 0.129
Respiratory 0.918
NR-Aromatase 0.786
Antiviral Prediction
Antiviral No
Prediction 0.71688
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A database of all the medicinal plants having PAN India presence.
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