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

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Chemoinformaics analysis of Dihydrocodeine


Physiochemical Properties
Molecular Weight 301.386 nRot 1
Heavy Atom Molecular Weight 278.202 nRig 22
Exact Molecular Weight 301.168 nRing 5
Solubility: LogS -2.004 nHRing 2
Solubility: LogP 1.544 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 48.9022
nHD 1 BPOL 28.2558
Medicinal Chemistry Properties
QED 0.858
Synth 5.017
Natural Product Likeliness 1.974
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.68
HIA 0.005
CACO-2 -4.713
Distribution
MDCK 0.000015
BBB 0.984
PPB 0.262319
VDSS 3.006
Metabolism
FU 0.659768
CYP1A2-inh 0.058
CYP1A2-sub 0.691
CYP2c19-inh 0.02
CYP2c19-sub 0.959
CYP2c9-inh 0.004
CYP2c9-sub 0.241
CYP2d6-inh 0.907
CYP2d6-sub 0.918
CYP3a4-inh 0.009
CYP3a4-sub 0.898
Excretion
CL 16.828
T12 0.246
Toxicity
hERG 0.707
Ames 0.035
ROA 0.705
SkinSen 0.754
Carcinogencity 0.135
EI 0.007
Respiratory 0.95
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.672123
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