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

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Chemoinformaics analysis of Dehydroevodiamine


Physiochemical Properties
Molecular Weight 301.349 nRot 0
Heavy Atom Molecular Weight 286.229 nRig 26
Exact Molecular Weight 301.122 nRing 5
Solubility: LogS -5.39 nHRing 3
Solubility: LogP 3.283 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 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 19 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 3 APOL 45.8339
nHD 0 BPOL 20.4761
Medicinal Chemistry Properties
QED 0.741
Synth 2.832
Natural Product Likeliness 0.199
NR-PPAR-gamma 0.063
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.052
Pgp-sub 0
HIA 0.004
CACO-2 -4.56
Distribution
MDCK 0.0000311
BBB 0.66
PPB 0.940267
VDSS 0.989
Metabolism
FU 0.0357272
CYP1A2-inh 0.94
CYP1A2-sub 0.928
CYP2c19-inh 0.697
CYP2c19-sub 0.891
CYP2c9-inh 0.492
CYP2c9-sub 0.604
CYP2d6-inh 0.905
CYP2d6-sub 0.798
CYP3a4-inh 0.345
CYP3a4-sub 0.911
Excretion
CL 1.227
T12 0.107
Toxicity
hERG 0.066
Ames 0.246
ROA 0.678
SkinSen 0.158
Carcinogencity 0.814
EI 0.013
Respiratory 0.931
NR-Aromatase 0.883
Antiviral Prediction
Antiviral Yes
Prediction 0.778062
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