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

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Chemoinformaics analysis of OXOLANE


Physiochemical Properties
Molecular Weight 72.107 nRot 0
Heavy Atom Molecular Weight 64.043 nRig 44
Exact Molecular Weight 72.0575 nRing 1
Solubility: LogS -6.501 nHRing 1
Solubility: LogP 6.243 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 1
No. of Carbon atom 4 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 12.8163
nHD 0 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.244
Synth 5.937
Natural Product Likeliness 2.251
NR-PPAR-gamma 0.062
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.058
HIA 0.007
CACO-2 -5.749
Distribution
MDCK 0.0000128
BBB 0.049
PPB 0.832814
VDSS 0.694
Metabolism
FU 0.0882242
CYP1A2-inh 0.104
CYP1A2-sub 0.911
CYP2c19-inh 0.146
CYP2c19-sub 0.89
CYP2c9-inh 0.043
CYP2c9-sub 0.381
CYP2d6-inh 0.02
CYP2d6-sub 0.944
CYP3a4-inh 0.039
CYP3a4-sub 0.943
Excretion
CL 5.807
T12 0.151
Toxicity
hERG 0.965
Ames 0.156
ROA 0.245
SkinSen 0.892
Carcinogencity 0.05
EI 0.004
Respiratory 0.389
NR-Aromatase 0.509
Antiviral Prediction
Antiviral No
Prediction 0.960861
OSADHI

A database of all the medicinal plants having PAN India presence.
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