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

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Chemoinformaics analysis of 3-Deoxysappanone B


Physiochemical Properties
Molecular Weight 286.283 nRot 2
Heavy Atom Molecular Weight 272.171 nRig 18
Exact Molecular Weight 286.084 nRing 3
Solubility: LogS -3.693 nHRing 1
Solubility: LogP 2.412 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 40.0651
nHD 3 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.737
Synth 2.899
Natural Product Likeliness 1.651
NR-PPAR-gamma 0.53
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.019
CACO-2 -4.73
Distribution
MDCK 0.0000104
BBB 0.045
PPB 0.969314
VDSS 0.52
Metabolism
FU 0.024075
CYP1A2-inh 0.936
CYP1A2-sub 0.39
CYP2c19-inh 0.723
CYP2c19-sub 0.058
CYP2c9-inh 0.738
CYP2c9-sub 0.878
CYP2d6-inh 0.812
CYP2d6-sub 0.893
CYP3a4-inh 0.723
CYP3a4-sub 0.231
Excretion
CL 17.979
T12 0.861
Toxicity
hERG 0.04
Ames 0.709
ROA 0.204
SkinSen 0.934
Carcinogencity 0.808
EI 0.922
Respiratory 0.039
NR-Aromatase 0.305
Antiviral Prediction
Antiviral Yes
Prediction 0.851644
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