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

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Chemoinformaics analysis of Gmelinol


Physiochemical Properties
Molecular Weight 402.443 nRot 6
Heavy Atom Molecular Weight 376.235 nRig 21
Exact Molecular Weight 402.168 nRing 4
Solubility: LogS -3.933 nHRing 2
Solubility: LogP 2.261 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 59.6906
nHD 1 BPOL 36.4994
Medicinal Chemistry Properties
QED 0.796
Synth 3.685
Natural Product Likeliness 1.34
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.041
HIA 0.004
CACO-2 -5.011
Distribution
MDCK 0.0000668
BBB 0.606
PPB 0.816904
VDSS 1.112
Metabolism
FU 0.076335
CYP1A2-inh 0.021
CYP1A2-sub 0.956
CYP2c19-inh 0.068
CYP2c19-sub 0.926
CYP2c9-inh 0.037
CYP2c9-sub 0.686
CYP2d6-inh 0.048
CYP2d6-sub 0.917
CYP3a4-inh 0.51
CYP3a4-sub 0.771
Excretion
CL 8.319
T12 0.231
Toxicity
hERG 0.084
Ames 0.53
ROA 0.421
SkinSen 0.504
Carcinogencity 0.087
EI 0.013
Respiratory 0.304
NR-Aromatase 0.694
Antiviral Prediction
Antiviral Yes
Prediction 0.583206
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