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

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Chemoinformaics analysis of Cathafiline


Physiochemical Properties
Molecular Weight 526.626 nRot 0
Heavy Atom Molecular Weight 488.322 nRig 35
Exact Molecular Weight 526.257 nRing 7
Solubility: LogS -3.892 nHRing 2
Solubility: LogP 1.577 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 81.8541
nHD 3 BPOL 44.1979
Medicinal Chemistry Properties
QED 0.324
Synth 6.583
Natural Product Likeliness 2.02
NR-PPAR-gamma 0.643
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.906
HIA 0.035
CACO-2 -5.27
Distribution
MDCK 0.0000585
BBB 0.969
PPB 0.718678
VDSS 0.895
Metabolism
FU 0.215154
CYP1A2-inh 0.007
CYP1A2-sub 0.677
CYP2c19-inh 0.018
CYP2c19-sub 0.718
CYP2c9-inh 0.006
CYP2c9-sub 0.043
CYP2d6-inh 0.001
CYP2d6-sub 0.031
CYP3a4-inh 0.759
CYP3a4-sub 0.894
Excretion
CL 9.515
T12 0.002
Toxicity
hERG 0.002
Ames 0.01
ROA 0.995
SkinSen 0.008
Carcinogencity 0.046
EI 0.009
Respiratory 0.102
NR-Aromatase 0.894
Antiviral Prediction
Antiviral Yes
Prediction 0.809879
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