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

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Chemoinformaics analysis of Gambiriin B1


Physiochemical Properties
Molecular Weight 562.527 nRot 4
Heavy Atom Molecular Weight 536.319 nRig 33
Exact Molecular Weight 562.148 nRing 6
Solubility: LogS -4.023 nHRing 2
Solubility: LogP 3.376 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 4
nHetero 11 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 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 11 No. of Arom Bond 24
nHA 11 APOL 76.2586
nHD 9 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.165
Synth 4.46
Natural Product Likeliness 1.797
NR-PPAR-gamma 0.754
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.085
Pgp-sub 0.005
HIA 0.764
CACO-2 -6.701
Distribution
MDCK 0.00000459
BBB 0.006
PPB 0.858171
VDSS 0.472
Metabolism
FU 0.120352
CYP1A2-inh 0.131
CYP1A2-sub 0.341
CYP2c19-inh 0.05
CYP2c19-sub 0.042
CYP2c9-inh 0.623
CYP2c9-sub 0.801
CYP2d6-inh 0.013
CYP2d6-sub 0.249
CYP3a4-inh 0.089
CYP3a4-sub 0.172
Excretion
CL 15.138
T12 0.825
Toxicity
hERG 0.04
Ames 0.247
ROA 0.517
SkinSen 0.974
Carcinogencity 0.037
EI 0.924
Respiratory 0.025
NR-Aromatase 0.67
Antiviral Prediction
Antiviral Yes
Prediction 0.779409
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