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

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Chemoinformaics analysis of Phenanthraquinone


Physiochemical Properties
Molecular Weight 208.216 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 18
Exact Molecular Weight 208.052 nRing 3
Solubility: LogS -4.753 nHRing 0
Solubility: LogP 2.784 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 30.3183
nHD 0 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.624
Synth 1.477
Natural Product Likeliness 0.075
NR-PPAR-gamma 0.07
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.041
Pgp-sub 0
HIA 0.004
CACO-2 -4.579
Distribution
MDCK 0.0000205
BBB 0.088
PPB 0.9988
VDSS 0.595
Metabolism
FU 0.0102352
CYP1A2-inh 0.98
CYP1A2-sub 0.146
CYP2c19-inh 0.758
CYP2c19-sub 0.067
CYP2c9-inh 0.6
CYP2c9-sub 0.684
CYP2d6-inh 0.069
CYP2d6-sub 0.251
CYP3a4-inh 0.117
CYP3a4-sub 0.151
Excretion
CL 2.107
T12 0.112
Toxicity
hERG 0.037
Ames 0.793
ROA 0.084
SkinSen 0.568
Carcinogencity 0.854
EI 0.993
Respiratory 0.053
NR-Aromatase 0.525
Antiviral Prediction
Antiviral No
Prediction 0.704749
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