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

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Chemoinformaics analysis of Hydroxyevodiamine


Physiochemical Properties
Molecular Weight 319.364 nRot 0
Heavy Atom Molecular Weight 302.228 nRig 26
Exact Molecular Weight 319.132 nRing 5
Solubility: LogS -5.239 nHRing 3
Solubility: LogP 2.844 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 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 15
No. of Oxygen atom 2 No. of Arom Bond 16
nHA 3 APOL 47.9695
nHD 2 BPOL 21.9125
Medicinal Chemistry Properties
QED 0.669
Synth 3.013
Natural Product Likeliness 0.42
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.799
HIA 0.01
CACO-2 -4.845
Distribution
MDCK 0.0000148
BBB 0.711
PPB 0.916225
VDSS 1.099
Metabolism
FU 0.0570708
CYP1A2-inh 0.775
CYP1A2-sub 0.465
CYP2c19-inh 0.885
CYP2c19-sub 0.188
CYP2c9-inh 0.747
CYP2c9-sub 0.938
CYP2d6-inh 0.435
CYP2d6-sub 0.852
CYP3a4-inh 0.654
CYP3a4-sub 0.219
Excretion
CL 3.646
T12 0.606
Toxicity
hERG 0.148
Ames 0.088
ROA 0.947
SkinSen 0.773
Carcinogencity 0.162
EI 0.082
Respiratory 0.974
NR-Aromatase 0.458
Antiviral Prediction
Antiviral Yes
Prediction 0.780472
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