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

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Chemoinformaics analysis of ( +)-scytalone


Physiochemical Properties
Molecular Weight 194.186 nRot 0
Heavy Atom Molecular Weight 184.106 nRig 12
Exact Molecular Weight 194.058 nRing 2
Solubility: LogS -1.226 nHRing 0
Solubility: LogP 1.006 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 4 No. of Arom Bond 6
nHA 4 APOL 26.5759
nHD 3 BPOL 10.9001
Medicinal Chemistry Properties
QED 0.564
Synth 3.163
Natural Product Likeliness 2.358
NR-PPAR-gamma 0.852
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.385
HIA 0.107
CACO-2 -4.917
Distribution
MDCK 0.00000631
BBB 0.309
PPB 0.487864
VDSS 0.909
Metabolism
FU 0.5491
CYP1A2-inh 0.624
CYP1A2-sub 0.183
CYP2c19-inh 0.061
CYP2c19-sub 0.066
CYP2c9-inh 0.052
CYP2c9-sub 0.72
CYP2d6-inh 0.093
CYP2d6-sub 0.252
CYP3a4-inh 0.137
CYP3a4-sub 0.174
Excretion
CL 16.174
T12 0.841
Toxicity
hERG 0.04
Ames 0.146
ROA 0.192
SkinSen 0.9
Carcinogencity 0.095
EI 0.961
Respiratory 0.692
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.894373
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A database of all the medicinal plants having PAN India presence.
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