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

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Chemoinformaics analysis of Pulchellin


Physiochemical Properties
Molecular Weight 266.337 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 266.152 nRing 3
Solubility: LogS -2.603 nHRing 1
Solubility: LogP 1.321 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 2 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.512
Synth 4.751
Natural Product Likeliness 3.645
NR-PPAR-gamma 0.108
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.055
CACO-2 -4.934
Distribution
MDCK 0.0000351
BBB 0.289
PPB 0.550551
VDSS 0.827
Metabolism
FU 0.381988
CYP1A2-inh 0.053
CYP1A2-sub 0.12
CYP2c19-inh 0.019
CYP2c19-sub 0.73
CYP2c9-inh 0.035
CYP2c9-sub 0.187
CYP2d6-inh 0.006
CYP2d6-sub 0.176
CYP3a4-inh 0.088
CYP3a4-sub 0.316
Excretion
CL 9.6
T12 0.767
Toxicity
hERG 0.063
Ames 0.02
ROA 0.746
SkinSen 0.72
Carcinogencity 0.695
EI 0.752
Respiratory 0.963
NR-Aromatase 0.85
Antiviral Prediction
Antiviral Yes
Prediction 0.736975
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