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

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Chemoinformaics analysis of Nahagenin


Physiochemical Properties
Molecular Weight 705.93 nRot 8
Heavy Atom Molecular Weight 642.426 nRig 7
Exact Molecular Weight 705.445 nRing 6
Solubility: LogS -1.516 nHRing 1
Solubility: LogP 1.096 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 113 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 63 No. of Saturated Hetero Cycles 1
No. of Carbon atom 39 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 116.258
nHD 5 BPOL 70.716
Medicinal Chemistry Properties
QED 0.648
Synth 1.822
Natural Product Likeliness 0.854
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.082
HIA 0.012
CACO-2 -4.484
Distribution
MDCK 0.0000137
BBB 0.745
PPB 0.790003
VDSS 0.805
Metabolism
FU 0.181897
CYP1A2-inh 0.84
CYP1A2-sub 0.731
CYP2c19-inh 0.081
CYP2c19-sub 0.217
CYP2c9-inh 0.032
CYP2c9-sub 0.775
CYP2d6-inh 0.019
CYP2d6-sub 0.553
CYP3a4-inh 0.045
CYP3a4-sub 0.231
Excretion
CL 9.655
T12 0.885
Toxicity
hERG 0.035
Ames 0.067
ROA 0.031
SkinSen 0.26
Carcinogencity 0.119
EI 0.993
Respiratory 0.964
NR-Aromatase 0.019
Antiviral Prediction
Antiviral Yes
Prediction 0.859038
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