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

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Chemoinformaics analysis of CLEISTANTHIN E


Physiochemical Properties
Molecular Weight 876.858 nRot 16
Heavy Atom Molecular Weight 824.442 nRig 43
Exact Molecular Weight 876.305 nRing 8
Solubility: LogS -4.117 nHRing 5
Solubility: LogP 1.328 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 114 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 62 No. of Aromatic Carbocycles 3
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 3
No. of Carbon atom 42 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 120.853
nHD 3 BPOL 80.8108
Medicinal Chemistry Properties
QED 0.172
Synth 5.647
Natural Product Likeliness 1.315
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.958
Pgp-sub 0.991
HIA 0.079
CACO-2 -5.781
Distribution
MDCK 0.000115742
BBB 0.1
PPB 0.693093
VDSS 0.299
Metabolism
FU 0.0588755
CYP1A2-inh 0.001
CYP1A2-sub 0.988
CYP2c19-inh 0.003
CYP2c19-sub 0.616
CYP2c9-inh 0.001
CYP2c9-sub 0.014
CYP2d6-inh 0.014
CYP2d6-sub 0.175
CYP3a4-inh 0.541
CYP3a4-sub 0.474
Excretion
CL 1.417
T12 0.013
Toxicity
hERG 0.185
Ames 0.525
ROA 0.065
SkinSen 0.014
Carcinogencity 0.336
EI 0.006
Respiratory 0.011
NR-Aromatase 0.794
Antiviral Prediction
Antiviral Yes
Prediction 0.854769
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A database of all the medicinal plants having PAN India presence.
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