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

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Chemoinformaics analysis of Cuscohygrine


Physiochemical Properties
Molecular Weight 224.348 nRot 4
Heavy Atom Molecular Weight 200.156 nRig 11
Exact Molecular Weight 224.189 nRing 2
Solubility: LogS -0.712 nHRing 2
Solubility: LogP 0.337 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 40.715
nHD 0 BPOL 28.365
Medicinal Chemistry Properties
QED 0.723
Synth 3.356
Natural Product Likeliness 0.296
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.053
Pgp-sub 0.941
HIA 0.048
CACO-2 -4.785
Distribution
MDCK 0.00000835
BBB 0.681
PPB 0.242361
VDSS 1.108
Metabolism
FU 0.816779
CYP1A2-inh 0.008
CYP1A2-sub 0.104
CYP2c19-inh 0.013
CYP2c19-sub 0.959
CYP2c9-inh 0
CYP2c9-sub 0.041
CYP2d6-inh 0.118
CYP2d6-sub 0.905
CYP3a4-inh 0.001
CYP3a4-sub 0.386
Excretion
CL 12.24
T12 0.567
Toxicity
hERG 0.065
Ames 0.34
ROA 0.074
SkinSen 0.835
Carcinogencity 0.914
EI 0.129
Respiratory 0.948
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.829882
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