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

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Chemoinformaics analysis of Naphthsaritone


Physiochemical Properties
Molecular Weight 188.182 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 13
Exact Molecular Weight 188.047 nRing 2
Solubility: LogS -3.141 nHRing 0
Solubility: LogP 2.34 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 26.1103
nHD 1 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.674
Synth 2.253
Natural Product Likeliness 1.836
NR-PPAR-gamma 0.754
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.021
Pgp-sub 0
HIA 0.005
CACO-2 -4.612
Distribution
MDCK 0.0000182
BBB 0.154
PPB 0.94726
VDSS 0.43
Metabolism
FU 0.0235742
CYP1A2-inh 0.976
CYP1A2-sub 0.564
CYP2c19-inh 0.589
CYP2c19-sub 0.078
CYP2c9-inh 0.695
CYP2c9-sub 0.687
CYP2d6-inh 0.888
CYP2d6-sub 0.235
CYP3a4-inh 0.712
CYP3a4-sub 0.157
Excretion
CL 6.316
T12 0.554
Toxicity
hERG 0.014
Ames 0.907
ROA 0.951
SkinSen 0.884
Carcinogencity 0.751
EI 0.991
Respiratory 0.549
NR-Aromatase 0.498
Antiviral Prediction
Antiviral No
Prediction 0.622808
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