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

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Chemoinformaics analysis of cinchonain IIa


Physiochemical Properties
Molecular Weight 740.67 nRot 4
Heavy Atom Molecular Weight 708.414 nRig 46
Exact Molecular Weight 740.174 nRing 8
Solubility: LogS -4.998 nHRing 3
Solubility: LogP 4.138 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 86 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 5
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 15 No. of Arom Bond 30
nHA 15 APOL 98.4974
nHD 11 BPOL 38.1786
Medicinal Chemistry Properties
QED 0.07
Synth 5.075
Natural Product Likeliness 1.464
NR-PPAR-gamma 0.189
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.126
Pgp-sub 0.083
HIA 0.857
CACO-2 -6.926
Distribution
MDCK 0.00000483
BBB 0.001
PPB 0.891842
VDSS 0.156
Metabolism
FU 0.0773572
CYP1A2-inh 0.01
CYP1A2-sub 0.057
CYP2c19-inh 0.022
CYP2c19-sub 0.04
CYP2c9-inh 0.55
CYP2c9-sub 0.976
CYP2d6-inh 0
CYP2d6-sub 0.168
CYP3a4-inh 0.036
CYP3a4-sub 0.469
Excretion
CL 11.379
T12 0.718
Toxicity
hERG 0.019
Ames 0.326
ROA 0.968
SkinSen 0.963
Carcinogencity 0.032
EI 0.919
Respiratory 0.017
NR-Aromatase 0.312
Antiviral Prediction
Antiviral Yes
Prediction 0.871543
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