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

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Chemoinformaics analysis of Butyrophenone


Physiochemical Properties
Molecular Weight 148.205 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 148.089 nRing 1
Solubility: LogS -2.853 nHRing 0
Solubility: LogP 2.722 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 25.5035
nHD 0 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.602
Synth 1.346
Natural Product Likeliness -0.261
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.323
Distribution
MDCK 0.0000236
BBB 0.97
PPB 0.815936
VDSS 0.465
Metabolism
FU 0.178717
CYP1A2-inh 0.949
CYP1A2-sub 0.777
CYP2c19-inh 0.757
CYP2c19-sub 0.183
CYP2c9-inh 0.387
CYP2c9-sub 0.343
CYP2d6-inh 0.019
CYP2d6-sub 0.271
CYP3a4-inh 0.02
CYP3a4-sub 0.204
Excretion
CL 7.411
T12 0.769
Toxicity
hERG 0.042
Ames 0.048
ROA 0.532
SkinSen 0.178
Carcinogencity 0.293
EI 0.989
Respiratory 0.215
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.912744
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