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

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Chemoinformaics analysis of Glaucin B


Physiochemical Properties
Molecular Weight 528.554 nRot 2
Heavy Atom Molecular Weight 496.298 nRig 36
Exact Molecular Weight 528.2 nRing 7
Solubility: LogS -5.003 nHRing 5
Solubility: LogP 2.218 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 70 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 4
No. of Carbon atom 28 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 10 No. of Arom Bond 5
nHA 10 APOL 76.1174
nHD 0 BPOL 45.9906
Medicinal Chemistry Properties
QED 0.321
Synth 6.199
Natural Product Likeliness 3.451
NR-PPAR-gamma 0.199
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.001
HIA 0.036
CACO-2 -5.36
Distribution
MDCK 0.0000238
BBB 0.347
PPB 0.7507
VDSS 1.224
Metabolism
FU 0.246643
CYP1A2-inh 0.006
CYP1A2-sub 0.108
CYP2c19-inh 0.034
CYP2c19-sub 0.457
CYP2c9-inh 0.051
CYP2c9-sub 0.011
CYP2d6-inh 0.016
CYP2d6-sub 0.09
CYP3a4-inh 0.61
CYP3a4-sub 0.548
Excretion
CL 7.612
T12 0.715
Toxicity
hERG 0.022
Ames 0.198
ROA 0.975
SkinSen 0.145
Carcinogencity 0.137
EI 0.321
Respiratory 0.943
NR-Aromatase 0.265
Antiviral Prediction
Antiviral Yes
Prediction 0.828935
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