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

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Chemoinformaics analysis of Pinosylvin


Physiochemical Properties
Molecular Weight 212.248 nRot 2
Heavy Atom Molecular Weight 200.152 nRig 13
Exact Molecular Weight 212.084 nRing 2
Solubility: LogS -2.698 nHRing 0
Solubility: LogP 3.35 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 32.9855
nHD 2 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.75
Synth 1.944
Natural Product Likeliness 0.579
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.553
Pgp-sub 0.077
HIA 0.011
CACO-2 -4.947
Distribution
MDCK 0.000016
BBB 0.093
PPB 0.973854
VDSS 1.174
Metabolism
FU 0.0225013
CYP1A2-inh 0.99
CYP1A2-sub 0.194
CYP2c19-inh 0.482
CYP2c19-sub 0.068
CYP2c9-inh 0.383
CYP2c9-sub 0.939
CYP2d6-inh 0.75
CYP2d6-sub 0.912
CYP3a4-inh 0.82
CYP3a4-sub 0.155
Excretion
CL 13.611
T12 0.919
Toxicity
hERG 0.102
Ames 0.174
ROA 0.134
SkinSen 0.958
Carcinogencity 0.109
EI 0.976
Respiratory 0.728
NR-Aromatase 0.138
Antiviral Prediction
Antiviral No
Prediction 0.720065
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