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

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Chemoinformaics analysis of Arnicolide C


Physiochemical Properties
Molecular Weight 334.412 nRot 2
Heavy Atom Molecular Weight 308.204 nRig 18
Exact Molecular Weight 334.178 nRing 3
Solubility: LogS -2.342 nHRing 1
Solubility: LogP 2.386 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 53.0766
nHD 0 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.573
Synth 4.692
Natural Product Likeliness 2.746
NR-PPAR-gamma 0.042
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.196
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.658
Distribution
MDCK 0.0000205
BBB 0.976
PPB 0.584006
VDSS 1.12
Metabolism
FU 0.486076
CYP1A2-inh 0.023
CYP1A2-sub 0.272
CYP2c19-inh 0.039
CYP2c19-sub 0.912
CYP2c9-inh 0.018
CYP2c9-sub 0.177
CYP2d6-inh 0.006
CYP2d6-sub 0.112
CYP3a4-inh 0.757
CYP3a4-sub 0.639
Excretion
CL 13.956
T12 0.29
Toxicity
hERG 0.001
Ames 0.01
ROA 0.785
SkinSen 0.031
Carcinogencity 0.709
EI 0.058
Respiratory 0.948
NR-Aromatase 0.036
Antiviral Prediction
Antiviral Yes
Prediction 0.73965
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