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

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Chemoinformaics analysis of (+/-)-Gomisin M1


Physiochemical Properties
Molecular Weight 386.444 nRot 3
Heavy Atom Molecular Weight 360.236 nRig 22
Exact Molecular Weight 386.173 nRing 4
Solubility: LogS -5.495 nHRing 1
Solubility: LogP 4.6 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 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 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 58.8886
nHD 1 BPOL 34.7634
Medicinal Chemistry Properties
QED 0.853
Synth 3.615
Natural Product Likeliness 1.616
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.468
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.8
Distribution
MDCK 0.0000252
BBB 0.043
PPB 0.913842
VDSS 1.162
Metabolism
FU 0.0468382
CYP1A2-inh 0.267
CYP1A2-sub 0.964
CYP2c19-inh 0.904
CYP2c19-sub 0.878
CYP2c9-inh 0.43
CYP2c9-sub 0.91
CYP2d6-inh 0.096
CYP2d6-sub 0.898
CYP3a4-inh 0.814
CYP3a4-sub 0.668
Excretion
CL 13.409
T12 0.146
Toxicity
hERG 0.225
Ames 0.137
ROA 0.138
SkinSen 0.761
Carcinogencity 0.674
EI 0.238
Respiratory 0.72
NR-Aromatase 0.776
Antiviral Prediction
Antiviral Yes
Prediction 0.669711
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