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

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Chemoinformaics analysis of 8-Desoxygartanin


Physiochemical Properties
Molecular Weight 380.44 nRot 4
Heavy Atom Molecular Weight 356.248 nRig 19
Exact Molecular Weight 380.162 nRing 3
Solubility: LogS -3.259 nHRing 1
Solubility: LogP 6.173 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 58.423
nHD 3 BPOL 26.681
Medicinal Chemistry Properties
QED 0.434
Synth 3.072
Natural Product Likeliness 1.846
NR-PPAR-gamma 0.937
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.715
Pgp-sub 0.28
HIA 0.107
CACO-2 -4.898
Distribution
MDCK 0.0000146
BBB 0.011
PPB 0.809084
VDSS 0.905
Metabolism
FU 0.160478
CYP1A2-inh 0.566
CYP1A2-sub 0.189
CYP2c19-inh 0.642
CYP2c19-sub 0.067
CYP2c9-inh 0.828
CYP2c9-sub 0.84
CYP2d6-inh 0.132
CYP2d6-sub 0.167
CYP3a4-inh 0.117
CYP3a4-sub 0.052
Excretion
CL 7.502
T12 0.375
Toxicity
hERG 0.002
Ames 0.25
ROA 0.661
SkinSen 0.84
Carcinogencity 0.17
EI 0.225
Respiratory 0.357
NR-Aromatase 0.892
Antiviral Prediction
Antiviral Yes
Prediction 0.527754
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