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

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Chemoinformaics analysis of CID 21726781


Physiochemical Properties
Molecular Weight 504.708 nRot 2
Heavy Atom Molecular Weight 456.324 nRig 27
Exact Molecular Weight 504.345 nRing 5
Solubility: LogS -3.638 nHRing 0
Solubility: LogP 3.223 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 86.9181
nHD 5 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.361
Synth 5.186
Natural Product Likeliness 3.321
NR-PPAR-gamma 0.876
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.274
CACO-2 -5.406
Distribution
MDCK 0.0000197
BBB 0.827
PPB 0.878878
VDSS 0.555
Metabolism
FU 0.138035
CYP1A2-inh 0.003
CYP1A2-sub 0.248
CYP2c19-inh 0.003
CYP2c19-sub 0.862
CYP2c9-inh 0.033
CYP2c9-sub 0.375
CYP2d6-inh 0.002
CYP2d6-sub 0.165
CYP3a4-inh 0.088
CYP3a4-sub 0.151
Excretion
CL 2.5
T12 0.077
Toxicity
hERG 0.002
Ames 0.035
ROA 0.109
SkinSen 0.006
Carcinogencity 0.064
EI 0.011
Respiratory 0.924
NR-Aromatase 0.873
Antiviral Prediction
Antiviral Yes
Prediction 0.58592
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