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

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Chemoinformaics analysis of Arnicolide D


Physiochemical Properties
Molecular Weight 332.396 nRot 2
Heavy Atom Molecular Weight 308.204 nRig 19
Exact Molecular Weight 332.162 nRing 3
Solubility: LogS -2.533 nHRing 1
Solubility: LogP 2.224 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 48 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 24 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 51.743
nHD 0 BPOL 30.153
Medicinal Chemistry Properties
QED 0.442
Synth 4.78
Natural Product Likeliness 2.891
NR-PPAR-gamma 0.361
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.016
CACO-2 -4.65
Distribution
MDCK 0.0000152
BBB 0.973
PPB 0.676797
VDSS 1.135
Metabolism
FU 0.369821
CYP1A2-inh 0.042
CYP1A2-sub 0.509
CYP2c19-inh 0.2
CYP2c19-sub 0.895
CYP2c9-inh 0.147
CYP2c9-sub 0.193
CYP2d6-inh 0.008
CYP2d6-sub 0.09
CYP3a4-inh 0.851
CYP3a4-sub 0.532
Excretion
CL 15.403
T12 0.31
Toxicity
hERG 0.001
Ames 0.01
ROA 0.729
SkinSen 0.044
Carcinogencity 0.803
EI 0.133
Respiratory 0.938
NR-Aromatase 0.091
Antiviral Prediction
Antiviral Yes
Prediction 0.699013
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