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

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Chemoinformaics analysis of Cheirolin


Physiochemical Properties
Molecular Weight 179.266 nRot 4
Heavy Atom Molecular Weight 170.194 nRig 4
Exact Molecular Weight 179.007 nRing 0
Solubility: LogS -0.572 nHRing 0
Solubility: LogP 0.189 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 22.8551
nHD 0 BPOL 18.0549
Medicinal Chemistry Properties
QED 0.359
Synth 3.189
Natural Product Likeliness -0.182
NR-PPAR-gamma 0.919
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.005
CACO-2 -5.703
Distribution
MDCK 0.0000185
BBB 0.659
PPB 0.1228
VDSS 0.866
Metabolism
FU 0.888727
CYP1A2-inh 0.074
CYP1A2-sub 0.479
CYP2c19-inh 0.012
CYP2c19-sub 0.613
CYP2c9-inh 0.003
CYP2c9-sub 0.049
CYP2d6-inh 0.004
CYP2d6-sub 0.14
CYP3a4-inh 0.01
CYP3a4-sub 0.517
Excretion
CL 3.263
T12 0.719
Toxicity
hERG 0.004
Ames 0.206
ROA 0.471
SkinSen 0.184
Carcinogencity 0.183
EI 0.415
Respiratory 0.87
NR-Aromatase 0.234
Antiviral Prediction
Antiviral No
Prediction 0.910976
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