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

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Chemoinformaics analysis of Cid 25202184


Physiochemical Properties
Molecular Weight 179.241 nRot 5
Heavy Atom Molecular Weight 166.137 nRig 1
Exact Molecular Weight 179.062 nRing 0
Solubility: LogS -0.277 nHRing 0
Solubility: LogP -2.502 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 25.0943
nHD 1 BPOL 18.1957
Medicinal Chemistry Properties
QED 0.506
Synth 5.407
Natural Product Likeliness 0.334
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.575
HIA 0.052
CACO-2 -5.32
Distribution
MDCK 0.000952525
BBB 0.478
PPB 0.150165
VDSS 0.754
Metabolism
FU 0.84604
CYP1A2-inh 0.005
CYP1A2-sub 0.07
CYP2c19-inh 0.021
CYP2c19-sub 0.067
CYP2c9-inh 0.018
CYP2c9-sub 0.636
CYP2d6-inh 0.008
CYP2d6-sub 0.147
CYP3a4-inh 0.006
CYP3a4-sub 0.023
Excretion
CL 2.651
T12 0.874
Toxicity
hERG 0.025
Ames 0.059
ROA 0.172
SkinSen 0.172
Carcinogencity 0.8
EI 0.115
Respiratory 0.32
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.931082
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