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

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Chemoinformaics analysis of Dehydroaporheine


Physiochemical Properties
Molecular Weight 277.323 nRot 0
Heavy Atom Molecular Weight 262.203 nRig 24
Exact Molecular Weight 277.11 nRing 5
Solubility: LogS -7.029 nHRing 2
Solubility: LogP 5.262 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 3
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 2 No. of Arom Bond 16
nHA 3 APOL 42.7659
nHD 0 BPOL 20.2301
Medicinal Chemistry Properties
QED 0.585
Synth 2.577
Natural Product Likeliness 0.958
NR-PPAR-gamma 0.731
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.431
Pgp-sub 0.549
HIA 0.002
CACO-2 -4.836
Distribution
MDCK 0.000022
BBB 0.8
PPB 0.953044
VDSS 1.203
Metabolism
FU 0.0114021
CYP1A2-inh 0.987
CYP1A2-sub 0.343
CYP2c19-inh 0.972
CYP2c19-sub 0.302
CYP2c9-inh 0.578
CYP2c9-sub 0.91
CYP2d6-inh 0.971
CYP2d6-sub 0.926
CYP3a4-inh 0.704
CYP3a4-sub 0.137
Excretion
CL 13.187
T12 0.155
Toxicity
hERG 0.1
Ames 0.834
ROA 0.05
SkinSen 0.945
Carcinogencity 0.944
EI 0.898
Respiratory 0.93
NR-Aromatase 0.258
Antiviral Prediction
Antiviral Yes
Prediction 0.70545
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