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

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Chemoinformaics analysis of Horhammericine


Physiochemical Properties
Molecular Weight 368.433 nRot 2
Heavy Atom Molecular Weight 344.241 nRig 26
Exact Molecular Weight 368.174 nRing 6
Solubility: LogS -2.621 nHRing 4
Solubility: LogP 1.248 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 3
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 6 APOL 56.481
nHD 2 BPOL 30.697
Medicinal Chemistry Properties
QED 0.631
Synth 5.461
Natural Product Likeliness 2.027
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.252
Pgp-sub 0.934
HIA 0.007
CACO-2 -5.023
Distribution
MDCK 0.0000218
BBB 0.886
PPB 0.400463
VDSS 2.517
Metabolism
FU 0.624935
CYP1A2-inh 0.026
CYP1A2-sub 0.278
CYP2c19-inh 0.026
CYP2c19-sub 0.945
CYP2c9-inh 0.019
CYP2c9-sub 0.189
CYP2d6-inh 0.065
CYP2d6-sub 0.82
CYP3a4-inh 0.073
CYP3a4-sub 0.782
Excretion
CL 7.051
T12 0.133
Toxicity
hERG 0.085
Ames 0.386
ROA 0.879
SkinSen 0.056
Carcinogencity 0.74
EI 0.029
Respiratory 0.935
NR-Aromatase 0.735
Antiviral Prediction
Antiviral Yes
Prediction 0.538459
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