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

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Chemoinformaics analysis of Dehydroevidiamine


Physiochemical Properties
Molecular Weight 302.357 nRot 0
Heavy Atom Molecular Weight 286.229 nRig 26
Exact Molecular Weight 302.129 nRing 5
Solubility: LogS -5.274 nHRing 3
Solubility: LogP 3.355 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 19
No. of Oxygen atom 1 No. of Arom Bond 21
nHA 2 APOL 46.5007
nHD 1 BPOL 20.9093
Medicinal Chemistry Properties
QED 0.498
Synth 2.724
Natural Product Likeliness 0.42
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 1
HIA 0.032
CACO-2 -5.105
Distribution
MDCK 0.0000256
BBB 0.976
PPB 0.941507
VDSS 0.584
Metabolism
FU 0.0142635
CYP1A2-inh 0.931
CYP1A2-sub 0.961
CYP2c19-inh 0.188
CYP2c19-sub 0.514
CYP2c9-inh 0.043
CYP2c9-sub 0.645
CYP2d6-inh 0.961
CYP2d6-sub 0.856
CYP3a4-inh 0.353
CYP3a4-sub 0.47
Excretion
CL 5.169
T12 0.473
Toxicity
hERG 0.026
Ames 0.878
ROA 0.157
SkinSen 0.37
Carcinogencity 0.9
EI 0.828
Respiratory 0.928
NR-Aromatase 0.741
Antiviral Prediction
Antiviral Yes
Prediction 0.583944
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