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

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Chemoinformaics analysis of Pterosin Z


Physiochemical Properties
Molecular Weight 232.323 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 11
Exact Molecular Weight 232.146 nRing 2
Solubility: LogS -4.07 nHRing 0
Solubility: LogP 3.053 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 39.9899
nHD 1 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.851
Synth 2.755
Natural Product Likeliness 1.715
NR-PPAR-gamma 0.032
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.212
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.624
Distribution
MDCK 0.0000173
BBB 0.909
PPB 0.850583
VDSS 1.26
Metabolism
FU 0.280896
CYP1A2-inh 0.666
CYP1A2-sub 0.854
CYP2c19-inh 0.174
CYP2c19-sub 0.624
CYP2c9-inh 0.048
CYP2c9-sub 0.752
CYP2d6-inh 0.035
CYP2d6-sub 0.834
CYP3a4-inh 0.056
CYP3a4-sub 0.309
Excretion
CL 4.838
T12 0.265
Toxicity
hERG 0.011
Ames 0.158
ROA 0.114
SkinSen 0.164
Carcinogencity 0.07
EI 0.253
Respiratory 0.268
NR-Aromatase 0.736
Antiviral Prediction
Antiviral Yes
Prediction 0.671955
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