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

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Chemoinformaics analysis of .beta.-Santalol


Physiochemical Properties
Molecular Weight 220.356 nRot 4
Heavy Atom Molecular Weight 196.164 nRig 10
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.273 nHRing 0
Solubility: LogP 3.718 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
Medicinal Chemistry Properties
QED 0.716
Synth 4.908
Natural Product Likeliness 3.634
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.004
CACO-2 -4.424
Distribution
MDCK 0.000014
BBB 0.94
PPB 0.836745
VDSS 2.58
Metabolism
FU 0.142144
CYP1A2-inh 0.2
CYP1A2-sub 0.411
CYP2c19-inh 0.084
CYP2c19-sub 0.82
CYP2c9-inh 0.063
CYP2c9-sub 0.388
CYP2d6-inh 0.012
CYP2d6-sub 0.717
CYP3a4-inh 0.229
CYP3a4-sub 0.259
Excretion
CL 12.887
T12 0.114
Toxicity
hERG 0.021
Ames 0.009
ROA 0.027
SkinSen 0.41
Carcinogencity 0.361
EI 0.923
Respiratory 0.805
NR-Aromatase 0.399
Antiviral Prediction
Antiviral Yes
Prediction 0.828429
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