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Chemoinformaics analysis of Lupinisolone B


Physiochemical Properties
Molecular Weight 438.476 nRot 3
Heavy Atom Molecular Weight 412.268 nRig 24
Exact Molecular Weight 438.168 nRing 4
Solubility: LogS -2.785 nHRing 2
Solubility: LogP 5.489 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 7 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 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 64.7006
nHD 4 BPOL 30.4234
Medicinal Chemistry Properties
QED 0.453
Synth 3.739
Natural Product Likeliness 2.527
NR-PPAR-gamma 0.983
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.281
Pgp-sub 0.986
HIA 0.08
CACO-2 -4.949
Distribution
MDCK 0.0000106
BBB 0.004
PPB 0.964863
VDSS 0.507
Metabolism
FU 0.0373464
CYP1A2-inh 0.285
CYP1A2-sub 0.313
CYP2c19-inh 0.294
CYP2c19-sub 0.059
CYP2c9-inh 0.666
CYP2c9-sub 0.764
CYP2d6-inh 0.437
CYP2d6-sub 0.239
CYP3a4-inh 0.115
CYP3a4-sub 0.12
Excretion
CL 5.677
T12 0.196
Toxicity
hERG 0.017
Ames 0.015
ROA 0.585
SkinSen 0.779
Carcinogencity 0.22
EI 0.043
Respiratory 0.172
NR-Aromatase 0.895
Antiviral Prediction
Antiviral Yes
Prediction 0.730344
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