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

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Chemoinformaics analysis of Santalin A


Physiochemical Properties
Molecular Weight 582.561 nRot 6
Heavy Atom Molecular Weight 556.353 nRig 34
Exact Molecular Weight 582.153 nRing 6
Solubility: LogS -4.676 nHRing 1
Solubility: LogP 5.077 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 43 No. of Aromatic Carbocycles 5
nHetero 10 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 10 No. of Arom Bond 33
nHA 10 APOL 80.4666
nHD 5 BPOL 33.8954
Medicinal Chemistry Properties
QED 0.091
Synth 3.22
Natural Product Likeliness 0.96
NR-PPAR-gamma 0.934
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.11
Pgp-sub 0.028
HIA 0.571
CACO-2 -5.75
Distribution
MDCK 0.0000104
BBB 0.001
PPB 0.885302
VDSS 0.417
Metabolism
FU 0.134953
CYP1A2-inh 0.527
CYP1A2-sub 0.763
CYP2c19-inh 0.397
CYP2c19-sub 0.051
CYP2c9-inh 0.694
CYP2c9-sub 0.902
CYP2d6-inh 0.012
CYP2d6-sub 0.676
CYP3a4-inh 0.117
CYP3a4-sub 0.222
Excretion
CL 7.721
T12 0.818
Toxicity
hERG 0.018
Ames 0.528
ROA 0.134
SkinSen 0.938
Carcinogencity 0.034
EI 0.897
Respiratory 0.068
NR-Aromatase 0.891
Antiviral Prediction
Antiviral Yes
Prediction 0.820242
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