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

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Chemoinformaics analysis of Pterosin H


Physiochemical Properties
Molecular Weight 250.769 nRot 2
Heavy Atom Molecular Weight 231.617 nRig 11
Exact Molecular Weight 250.112 nRing 2
Solubility: LogS -5.827 nHRing 0
Solubility: LogP 4.404 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 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 19 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 1 No. of Arom Bond 6
nHA 1 APOL 40.7011
nHD 0 BPOL 20.4389
Medicinal Chemistry Properties
QED 0.729
Synth 2.842
Natural Product Likeliness 1.487
NR-PPAR-gamma 0.118
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.535
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.692
Distribution
MDCK 0.0000192
BBB 0.362
PPB 0.972062
VDSS 2.329
Metabolism
FU 0.0316497
CYP1A2-inh 0.734
CYP1A2-sub 0.924
CYP2c19-inh 0.681
CYP2c19-sub 0.751
CYP2c9-inh 0.335
CYP2c9-sub 0.846
CYP2d6-inh 0.31
CYP2d6-sub 0.903
CYP3a4-inh 0.186
CYP3a4-sub 0.302
Excretion
CL 2.949
T12 0.147
Toxicity
hERG 0.018
Ames 0.38
ROA 0.14
SkinSen 0.101
Carcinogencity 0.809
EI 0.136
Respiratory 0.933
NR-Aromatase 0.771
Antiviral Prediction
Antiviral Yes
Prediction 0.622484
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