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

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Chemoinformaics analysis of CHEMBL233903


Physiochemical Properties
Molecular Weight 624.551 nRot 8
Heavy Atom Molecular Weight 596.327 nRig 32
Exact Molecular Weight 624.148 nRing 5
Solubility: LogS -4.29 nHRing 2
Solubility: LogP 2.742 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 14 No. of Arom Bond 23
nHA 14 APOL 81.6682
nHD 7 BPOL 38.5058
Medicinal Chemistry Properties
QED 0.11
Synth 4.228
Natural Product Likeliness 1.7
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.913
HIA 0.595
CACO-2 -6.248
Distribution
MDCK 0.00000999
BBB 0.017
PPB 0.970895
VDSS 0.58
Metabolism
FU 0.0579631
CYP1A2-inh 0.091
CYP1A2-sub 0.058
CYP2c19-inh 0.121
CYP2c19-sub 0.051
CYP2c9-inh 0.662
CYP2c9-sub 0.9
CYP2d6-inh 0.536
CYP2d6-sub 0.298
CYP3a4-inh 0.379
CYP3a4-sub 0.055
Excretion
CL 5.544
T12 0.838
Toxicity
hERG 0.098
Ames 0.775
ROA 0.056
SkinSen 0.394
Carcinogencity 0.207
EI 0.026
Respiratory 0.018
NR-Aromatase 0.895
Antiviral Prediction
Antiviral Yes
Prediction 0.825386
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A database of all the medicinal plants having PAN India presence.
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