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

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Chemoinformaics analysis of Cinchonain Ib


Physiochemical Properties
Molecular Weight 452.415 nRot 2
Heavy Atom Molecular Weight 432.255 nRig 29
Exact Molecular Weight 452.111 nRing 5
Solubility: LogS -4.052 nHRing 2
Solubility: LogP 2.536 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 9 APOL 60.6339
nHD 6 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.195
Synth 4.001
Natural Product Likeliness 1.713
NR-PPAR-gamma 0.957
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.019
HIA 0.049
CACO-2 -6.075
Distribution
MDCK 0.00000573
BBB 0.012
PPB 0.933433
VDSS 0.46
Metabolism
FU 0.04945
CYP1A2-inh 0.035
CYP1A2-sub 0.095
CYP2c19-inh 0.042
CYP2c19-sub 0.054
CYP2c9-inh 0.658
CYP2c9-sub 0.868
CYP2d6-inh 0.027
CYP2d6-sub 0.228
CYP3a4-inh 0.139
CYP3a4-sub 0.565
Excretion
CL 17.868
T12 0.767
Toxicity
hERG 0.02
Ames 0.43
ROA 0.874
SkinSen 0.947
Carcinogencity 0.091
EI 0.887
Respiratory 0.051
NR-Aromatase 0.627
Antiviral Prediction
Antiviral Yes
Prediction 0.879714
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