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

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Chemoinformaics analysis of EPIPACHYSAMINE D


Physiochemical Properties
Molecular Weight 450.711 nRot 4
Heavy Atom Molecular Weight 404.343 nRig 27
Exact Molecular Weight 450.361 nRing 5
Solubility: LogS -4.739 nHRing 0
Solubility: LogP 6.609 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 83.7745
nHD 1 BPOL 49.2955
Medicinal Chemistry Properties
QED 0.576
Synth 4.158
Natural Product Likeliness 1.2
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.741
HIA 0.006
CACO-2 -4.759
Distribution
MDCK 0.0000177
BBB 0.213
PPB 0.751823
VDSS 2.295
Metabolism
FU 0.081487
CYP1A2-inh 0.333
CYP1A2-sub 0.299
CYP2c19-inh 0.2
CYP2c19-sub 0.938
CYP2c9-inh 0.364
CYP2c9-sub 0.051
CYP2d6-inh 0.9
CYP2d6-sub 0.899
CYP3a4-inh 0.894
CYP3a4-sub 0.66
Excretion
CL 10.613
T12 0.078
Toxicity
hERG 0.997
Ames 0.248
ROA 0.846
SkinSen 0.967
Carcinogencity 0.398
EI 0.024
Respiratory 0.909
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.519823
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