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

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Chemoinformaics analysis of CID 15939776


Physiochemical Properties
Molecular Weight 462.448 nRot 7
Heavy Atom Molecular Weight 432.208 nRig 18
Exact Molecular Weight 462.174 nRing 3
Solubility: LogS -0.946 nHRing 2
Solubility: LogP -2.184 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 63.0278
nHD 8 BPOL 37.0402
Medicinal Chemistry Properties
QED 0.204
Synth 4.383
Natural Product Likeliness 1.999
NR-PPAR-gamma 0.059
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.885
HIA 0.984
CACO-2 -6.271
Distribution
MDCK 0.000188162
BBB 0.478
PPB 0.238032
VDSS 0.346
Metabolism
FU 0.523118
CYP1A2-inh 0.005
CYP1A2-sub 0.029
CYP2c19-inh 0.008
CYP2c19-sub 0.116
CYP2c9-inh 0
CYP2c9-sub 0.523
CYP2d6-inh 0.002
CYP2d6-sub 0.163
CYP3a4-inh 0.004
CYP3a4-sub 0.007
Excretion
CL 1.424
T12 0.454
Toxicity
hERG 0.026
Ames 0.191
ROA 0.095
SkinSen 0.02
Carcinogencity 0.168
EI 0.008
Respiratory 0.011
NR-Aromatase 0.116
Antiviral Prediction
Antiviral Yes
Prediction 0.564487
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