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

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Chemoinformaics analysis of Santarubin C


Physiochemical Properties
Molecular Weight 598.56 nRot 6
Heavy Atom Molecular Weight 572.352 nRig 34
Exact Molecular Weight 598.148 nRing 6
Solubility: LogS -4.126 nHRing 1
Solubility: LogP 4.872 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 5
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 11 No. of Arom Bond 33
nHA 11 APOL 81.2686
nHD 6 BPOL 33.8954
Medicinal Chemistry Properties
QED 0.08
Synth 3.358
Natural Product Likeliness 0.992
NR-PPAR-gamma 0.928
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.198
Pgp-sub 0.023
HIA 0.791
CACO-2 -5.922
Distribution
MDCK 0.00000895
BBB 0
PPB 0.886181
VDSS 0.408
Metabolism
FU 0.234667
CYP1A2-inh 0.479
CYP1A2-sub 0.682
CYP2c19-inh 0.163
CYP2c19-sub 0.046
CYP2c9-inh 0.668
CYP2c9-sub 0.566
CYP2d6-inh 0.003
CYP2d6-sub 0.299
CYP3a4-inh 0.074
CYP3a4-sub 0.14
Excretion
CL 6.785
T12 0.855
Toxicity
hERG 0.008
Ames 0.466
ROA 0.131
SkinSen 0.957
Carcinogencity 0.034
EI 0.909
Respiratory 0.058
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.8705
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