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

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Chemoinformaics analysis of Gemin D


Physiochemical Properties
Molecular Weight 634.455 nRot 5
Heavy Atom Molecular Weight 612.279 nRig 31
Exact Molecular Weight 634.081 nRing 4
Solubility: LogS -2.685 nHRing 1
Solubility: LogP 0.467 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 74.1954
nHD 11 BPOL 30.7506
Medicinal Chemistry Properties
QED 0.096
Synth 5.006
Natural Product Likeliness 1.231
NR-PPAR-gamma 0.215
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.104
Pgp-sub 0.015
HIA 0.979
CACO-2 -6.856
Distribution
MDCK 0.00000559
BBB 0.006
PPB 0.87843
VDSS 0.517
Metabolism
FU 0.214411
CYP1A2-inh 0.104
CYP1A2-sub 0.008
CYP2c19-inh 0.008
CYP2c19-sub 0.024
CYP2c9-inh 0.226
CYP2c9-sub 0.039
CYP2d6-inh 0
CYP2d6-sub 0.095
CYP3a4-inh 0.037
CYP3a4-sub 0.007
Excretion
CL 10.264
T12 0.987
Toxicity
hERG 0.114
Ames 0.07
ROA 0
SkinSen 0.915
Carcinogencity 0.006
EI 0.912
Respiratory 0.005
NR-Aromatase 0.084
Antiviral Prediction
Antiviral Yes
Prediction 0.715995
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