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

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Chemoinformaics analysis of 1,4-Naphthoquinone


Physiochemical Properties
Molecular Weight 158.156 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 13
Exact Molecular Weight 158.037 nRing 2
Solubility: LogS -2.783 nHRing 0
Solubility: LogP 1.625 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 22.3048
nHD 0 BPOL 7.75524
Medicinal Chemistry Properties
QED 0.575
Synth 1.926
Natural Product Likeliness 0.493
NR-PPAR-gamma 0.257
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.006
CACO-2 -4.529
Distribution
MDCK 0.0000199
BBB 0.309
PPB 0.9181
VDSS 0.84
Metabolism
FU 0.0229983
CYP1A2-inh 0.976
CYP1A2-sub 0.275
CYP2c19-inh 0.578
CYP2c19-sub 0.11
CYP2c9-inh 0.335
CYP2c9-sub 0.534
CYP2d6-inh 0.109
CYP2d6-sub 0.576
CYP3a4-inh 0.073
CYP3a4-sub 0.167
Excretion
CL 3.209
T12 0.618
Toxicity
hERG 0.015
Ames 0.831
ROA 0.891
SkinSen 0.913
Carcinogencity 0.821
EI 0.994
Respiratory 0.571
NR-Aromatase 0.457
Antiviral Prediction
Antiviral No
Prediction 0.822817
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