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

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Chemoinformaics analysis of Dihydropalmatine


Physiochemical Properties
Molecular Weight 353.418 nRot 4
Heavy Atom Molecular Weight 330.234 nRig 21
Exact Molecular Weight 353.163 nRing 4
Solubility: LogS -4.495 nHRing 2
Solubility: LogP 3.735 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 54.7142
nHD 0 BPOL 31.7278
Medicinal Chemistry Properties
QED 0.84
Synth 2.566
Natural Product Likeliness 0.666
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.985
Pgp-sub 0.793
HIA 0.003
CACO-2 -5.33
Distribution
MDCK 0.0000241
BBB 0.604
PPB 0.867395
VDSS 0.986
Metabolism
FU 0.0566322
CYP1A2-inh 0.482
CYP1A2-sub 0.971
CYP2c19-inh 0.778
CYP2c19-sub 0.918
CYP2c9-inh 0.276
CYP2c9-sub 0.893
CYP2d6-inh 0.123
CYP2d6-sub 0.939
CYP3a4-inh 0.842
CYP3a4-sub 0.827
Excretion
CL 9.086
T12 0.702
Toxicity
hERG 0.326
Ames 0.491
ROA 0.105
SkinSen 0.83
Carcinogencity 0.106
EI 0.013
Respiratory 0.773
NR-Aromatase 0.677
Antiviral Prediction
Antiviral Yes
Prediction 0.662991
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