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

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Chemoinformaics analysis of Exostemin


Physiochemical Properties
Molecular Weight 328.32 nRot 4
Heavy Atom Molecular Weight 312.192 nRig 18
Exact Molecular Weight 328.095 nRing 3
Solubility: LogS -4.078 nHRing 1
Solubility: LogP 2.799 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 45.5407
nHD 1 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.741
Synth 2.194
Natural Product Likeliness 0.741
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.959
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.707
Distribution
MDCK 0.0000414
BBB 0.055
PPB 0.836676
VDSS 0.819
Metabolism
FU 0.127322
CYP1A2-inh 0.804
CYP1A2-sub 0.976
CYP2c19-inh 0.702
CYP2c19-sub 0.245
CYP2c9-inh 0.717
CYP2c9-sub 0.9
CYP2d6-inh 0.328
CYP2d6-sub 0.924
CYP3a4-inh 0.429
CYP3a4-sub 0.471
Excretion
CL 11.402
T12 0.66
Toxicity
hERG 0.069
Ames 0.349
ROA 0.062
SkinSen 0.218
Carcinogencity 0.206
EI 0.135
Respiratory 0.302
NR-Aromatase 0.832
Antiviral Prediction
Antiviral Yes
Prediction 0.77453
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A database of all the medicinal plants having PAN India presence.
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