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

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Chemoinformaics analysis of PTEROSIN B


Physiochemical Properties
Molecular Weight 218.296 nRot 2
Heavy Atom Molecular Weight 200.152 nRig 11
Exact Molecular Weight 218.131 nRing 2
Solubility: LogS -4.047 nHRing 0
Solubility: LogP 2.75 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 36.9863
nHD 1 BPOL 18.9257
Medicinal Chemistry Properties
QED 0.826
Synth 3.154
Natural Product Likeliness 1.912
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.022
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.5
Distribution
MDCK 0.0000182
BBB 0.937
PPB 0.902044
VDSS 0.959
Metabolism
FU 0.105867
CYP1A2-inh 0.844
CYP1A2-sub 0.885
CYP2c19-inh 0.116
CYP2c19-sub 0.709
CYP2c9-inh 0.035
CYP2c9-sub 0.665
CYP2d6-inh 0.135
CYP2d6-sub 0.863
CYP3a4-inh 0.232
CYP3a4-sub 0.537
Excretion
CL 8.684
T12 0.315
Toxicity
hERG 0.015
Ames 0.217
ROA 0.105
SkinSen 0.224
Carcinogencity 0.509
EI 0.504
Respiratory 0.546
NR-Aromatase 0.284
Antiviral Prediction
Antiviral Yes
Prediction 0.684196
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