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

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Chemoinformaics analysis of cremastranone


Physiochemical Properties
Molecular Weight 346.335 nRot 4
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 346.105 nRing 3
Solubility: LogS -3.928 nHRing 1
Solubility: LogP 2.425 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 47.6763
nHD 3 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.78
Synth 3.132
Natural Product Likeliness 1.781
NR-PPAR-gamma 0.937
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.002
HIA 0.022
CACO-2 -4.967
Distribution
MDCK 0.0000123
BBB 0.011
PPB 0.987766
VDSS 0.353
Metabolism
FU 0.0401953
CYP1A2-inh 0.945
CYP1A2-sub 0.907
CYP2c19-inh 0.529
CYP2c19-sub 0.173
CYP2c9-inh 0.749
CYP2c9-sub 0.821
CYP2d6-inh 0.591
CYP2d6-sub 0.868
CYP3a4-inh 0.741
CYP3a4-sub 0.515
Excretion
CL 13.267
T12 0.712
Toxicity
hERG 0.108
Ames 0.158
ROA 0.255
SkinSen 0.891
Carcinogencity 0.477
EI 0.876
Respiratory 0.275
NR-Aromatase 0.24
Antiviral Prediction
Antiviral Yes
Prediction 0.901125
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