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

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Chemoinformaics analysis of Gambirine


Physiochemical Properties
Molecular Weight 384.476 nRot 4
Heavy Atom Molecular Weight 356.252 nRig 22
Exact Molecular Weight 384.205 nRing 4
Solubility: LogS -3.155 nHRing 3
Solubility: LogP 3.55 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 5 APOL 60.8182
nHD 2 BPOL 34.7098
Medicinal Chemistry Properties
QED 0.479
Synth 4.114
Natural Product Likeliness 1.708
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.031
HIA 0.007
CACO-2 -4.922
Distribution
MDCK 0.0000146
BBB 0.99
PPB 0.88483
VDSS 1.365
Metabolism
FU 0.118644
CYP1A2-inh 0.844
CYP1A2-sub 0.939
CYP2c19-inh 0.547
CYP2c19-sub 0.845
CYP2c9-inh 0.217
CYP2c9-sub 0.608
CYP2d6-inh 0.953
CYP2d6-sub 0.894
CYP3a4-inh 0.703
CYP3a4-sub 0.908
Excretion
CL 4.728
T12 0.465
Toxicity
hERG 0.807
Ames 0.157
ROA 0.968
SkinSen 0.362
Carcinogencity 0.933
EI 0.018
Respiratory 0.974
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.535369
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