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

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Chemoinformaics analysis of Lophenol


Physiochemical Properties
Molecular Weight 400.691 nRot 5
Heavy Atom Molecular Weight 352.307 nRig 20
Exact Molecular Weight 400.371 nRing 4
Solubility: LogS -7.15 nHRing 0
Solubility: LogP 7.469 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 79.5681
nHD 1 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.47
Synth 4.476
Natural Product Likeliness 2.703
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.055
Pgp-sub 0
HIA 0.006
CACO-2 -4.7
Distribution
MDCK 0.00000757
BBB 0.932
PPB 0.990895
VDSS 1.826
Metabolism
FU 0.01423
CYP1A2-inh 0.066
CYP1A2-sub 0.357
CYP2c19-inh 0.076
CYP2c19-sub 0.905
CYP2c9-inh 0.108
CYP2c9-sub 0.623
CYP2d6-inh 0.005
CYP2d6-sub 0.369
CYP3a4-inh 0.193
CYP3a4-sub 0.379
Excretion
CL 15.925
T12 0.011
Toxicity
hERG 0.012
Ames 0.031
ROA 0.157
SkinSen 0.042
Carcinogencity 0.026
EI 0.009
Respiratory 0.871
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.666429
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