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

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Chemoinformaics analysis of Shikonin


Physiochemical Properties
Molecular Weight 288.299 nRot 3
Heavy Atom Molecular Weight 272.171 nRig 1
Exact Molecular Weight 288.1 nRing 2
Solubility: LogS -7.401 nHRing 0
Solubility: LogP 13.486 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 41.3987
nHD 3 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.097
Synth 1.741
Natural Product Likeliness 0.198
NR-PPAR-gamma 0.881
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.31
Distribution
MDCK 0.00000223
BBB 0.001
PPB 1.01679
VDSS 3.146
Metabolism
FU 0.00370517
CYP1A2-inh 0.032
CYP1A2-sub 0.115
CYP2c19-inh 0.096
CYP2c19-sub 0.044
CYP2c9-inh 0.012
CYP2c9-sub 0.998
CYP2d6-inh 0.028
CYP2d6-sub 0.01
CYP3a4-inh 0.066
CYP3a4-sub 0.003
Excretion
CL 2.88
T12 0.046
Toxicity
hERG 0.496
Ames 0.005
ROA 0.005
SkinSen 0.977
Carcinogencity 0.016
EI 0.907
Respiratory 0.549
NR-Aromatase 0.081
Antiviral Prediction
Antiviral Yes
Prediction 0.784654
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