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

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Chemoinformaics analysis of (+)-Vestitol


Physiochemical Properties
Molecular Weight 272.3 nRot 2
Heavy Atom Molecular Weight 256.172 nRig 17
Exact Molecular Weight 272.105 nRing 3
Solubility: LogS -3.482 nHRing 1
Solubility: LogP 3.347 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 4 No. of Arom Bond 12
nHA 4 APOL 40.5967
nHD 2 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.882
Synth 2.754
Natural Product Likeliness 1.285
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.041
HIA 0.005
CACO-2 -4.749
Distribution
MDCK 0.000014
BBB 0.071
PPB 0.980934
VDSS 0.865
Metabolism
FU 0.0165323
CYP1A2-inh 0.967
CYP1A2-sub 0.957
CYP2c19-inh 0.914
CYP2c19-sub 0.406
CYP2c9-inh 0.708
CYP2c9-sub 0.958
CYP2d6-inh 0.91
CYP2d6-sub 0.943
CYP3a4-inh 0.511
CYP3a4-sub 0.606
Excretion
CL 14.155
T12 0.637
Toxicity
hERG 0.071
Ames 0.579
ROA 0.137
SkinSen 0.936
Carcinogencity 0.707
EI 0.912
Respiratory 0.334
NR-Aromatase 0.612
Antiviral Prediction
Antiviral Yes
Prediction 0.685015
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