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

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Chemoinformaics analysis of Guettardine


Physiochemical Properties
Molecular Weight 330.472 nRot 6
Heavy Atom Molecular Weight 300.232 nRig 16
Exact Molecular Weight 330.231 nRing 3
Solubility: LogS -2.966 nHRing 2
Solubility: LogP 3.04 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 57.2078
nHD 3 BPOL 32.3762
Medicinal Chemistry Properties
QED 0.763
Synth 3.739
Natural Product Likeliness 1.141
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.911
Pgp-sub 0.99
HIA 0.02
CACO-2 -4.986
Distribution
MDCK 0.00000954
BBB 0.614
PPB 0.503843
VDSS 3.74
Metabolism
FU 0.45053
CYP1A2-inh 0.543
CYP1A2-sub 0.951
CYP2c19-inh 0.056
CYP2c19-sub 0.901
CYP2c9-inh 0.02
CYP2c9-sub 0.319
CYP2d6-inh 0.286
CYP2d6-sub 0.886
CYP3a4-inh 0.071
CYP3a4-sub 0.909
Excretion
CL 8.97
T12 0.852
Toxicity
hERG 0.19
Ames 0.015
ROA 0.639
SkinSen 0.643
Carcinogencity 0.356
EI 0.304
Respiratory 0.976
NR-Aromatase 0.028
Antiviral Prediction
Antiviral Yes
Prediction 0.637134
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