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

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Chemoinformaics analysis of Dihydroquinine


Physiochemical Properties
Molecular Weight 326.44 nRot 4
Heavy Atom Molecular Weight 300.232 nRig 20
Exact Molecular Weight 326.199 nRing 5
Solubility: LogS -2.963 nHRing 4
Solubility: LogP 3.038 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 4 APOL 54.5406
nHD 1 BPOL 30.6694
Medicinal Chemistry Properties
QED 0.935
Synth 4.374
Natural Product Likeliness 0.603
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.75
Pgp-sub 0.975
HIA 0.007
CACO-2 -4.611
Distribution
MDCK 0.0000149
BBB 0.851
PPB 0.644369
VDSS 3.453
Metabolism
FU 0.289428
CYP1A2-inh 0.12
CYP1A2-sub 0.944
CYP2c19-inh 0.191
CYP2c19-sub 0.945
CYP2c9-inh 0.041
CYP2c9-sub 0.461
CYP2d6-inh 0.971
CYP2d6-sub 0.935
CYP3a4-inh 0.118
CYP3a4-sub 0.73
Excretion
CL 8.033
T12 0.243
Toxicity
hERG 0.81
Ames 0.236
ROA 0.545
SkinSen 0.077
Carcinogencity 0.175
EI 0.016
Respiratory 0.973
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.672624
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