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

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Chemoinformaics analysis of Clitorin


Physiochemical Properties
Molecular Weight 740.664 nRot 8
Heavy Atom Molecular Weight 700.344 nRig 36
Exact Molecular Weight 740.216 nRing 6
Solubility: LogS -3.595 nHRing 4
Solubility: LogP -1.079 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 19 No. of Arom Bond 17
nHA 19 APOL 97.0197
nHD 11 BPOL 53.1483
Medicinal Chemistry Properties
QED 0.113
Synth 5.308
Natural Product Likeliness 1.832
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.987
HIA 0.969
CACO-2 -6.343
Distribution
MDCK 0.000102551
BBB 0.173
PPB 0.791565
VDSS 0.512
Metabolism
FU 0.256298
CYP1A2-inh 0.002
CYP1A2-sub 0.019
CYP2c19-inh 0.008
CYP2c19-sub 0.054
CYP2c9-inh 0
CYP2c9-sub 0.366
CYP2d6-inh 0.003
CYP2d6-sub 0.13
CYP3a4-inh 0.005
CYP3a4-sub 0.002
Excretion
CL 0.772
T12 0.274
Toxicity
hERG 0.014
Ames 0.599
ROA 0.044
SkinSen 0.008
Carcinogencity 0.136
EI 0.004
Respiratory 0.008
NR-Aromatase 0.95
Antiviral Prediction
Antiviral Yes
Prediction 0.797574
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A database of all the medicinal plants having PAN India presence.
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