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

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Chemoinformaics analysis of Ovalifolin


Physiochemical Properties
Molecular Weight 346.382 nRot 4
Heavy Atom Molecular Weight 328.238 nRig 23
Exact Molecular Weight 346.121 nRing 4
Solubility: LogS -6.308 nHRing 2
Solubility: LogP 5.831 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 4 No. of Arom Bond 21
nHA 4 APOL 51.9503
nHD 0 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.455
Synth 2.647
Natural Product Likeliness 1.212
NR-PPAR-gamma 0.306
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.99
Pgp-sub 0.108
HIA 0.007
CACO-2 -4.794
Distribution
MDCK 0.0000181
BBB 0.006
PPB 0.8614
VDSS 1.216
Metabolism
FU 0.0964245
CYP1A2-inh 0.953
CYP1A2-sub 0.145
CYP2c19-inh 0.906
CYP2c19-sub 0.065
CYP2c9-inh 0.863
CYP2c9-sub 0.846
CYP2d6-inh 0.204
CYP2d6-sub 0.499
CYP3a4-inh 0.484
CYP3a4-sub 0.122
Excretion
CL 7.827
T12 0.121
Toxicity
hERG 0.022
Ames 0.388
ROA 0.46
SkinSen 0.093
Carcinogencity 0.56
EI 0.142
Respiratory 0.924
NR-Aromatase 0.906
Antiviral Prediction
Antiviral No
Prediction 0.54045
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