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

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Chemoinformaics analysis of JATAMANSIN


Physiochemical Properties
Molecular Weight 328.364 nRot 2
Heavy Atom Molecular Weight 308.204 nRig 19
Exact Molecular Weight 328.131 nRing 3
Solubility: LogS -3.442 nHRing 2
Solubility: LogP 3.576 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 49.0759
nHD 0 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.48
Synth 3.466
Natural Product Likeliness 2.611
NR-PPAR-gamma 0.821
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.938
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.658
Distribution
MDCK 0.0000202
BBB 0.016
PPB 0.91241
VDSS 1.09
Metabolism
FU 0.0590521
CYP1A2-inh 0.791
CYP1A2-sub 0.932
CYP2c19-inh 0.884
CYP2c19-sub 0.203
CYP2c9-inh 0.841
CYP2c9-sub 0.777
CYP2d6-inh 0.73
CYP2d6-sub 0.414
CYP3a4-inh 0.702
CYP3a4-sub 0.415
Excretion
CL 9.695
T12 0.529
Toxicity
hERG 0.015
Ames 0.096
ROA 0.043
SkinSen 0.201
Carcinogencity 0.911
EI 0.021
Respiratory 0.6
NR-Aromatase 0.862
Antiviral Prediction
Antiviral Yes
Prediction 0.779604
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A database of all the medicinal plants having PAN India presence.
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