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

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Chemoinformaics analysis of Pycnarrhine


Physiochemical Properties
Molecular Weight 192.238 nRot 1
Heavy Atom Molecular Weight 178.126 nRig 11
Exact Molecular Weight 192.102 nRing 2
Solubility: LogS -0.29 nHRing 1
Solubility: LogP 0.491 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 30.4091
nHD 1 BPOL 17.4909
Medicinal Chemistry Properties
QED 0.674
Synth 3.034
Natural Product Likeliness 2.086
NR-PPAR-gamma 0.051
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.995
HIA 0.19
CACO-2 -4.563
Distribution
MDCK 0.0000183
BBB 0.813
PPB 0.217174
VDSS 1.764
Metabolism
FU 0.584973
CYP1A2-inh 0.274
CYP1A2-sub 0.537
CYP2c19-inh 0.019
CYP2c19-sub 0.477
CYP2c9-inh 0.001
CYP2c9-sub 0.133
CYP2d6-inh 0.128
CYP2d6-sub 0.881
CYP3a4-inh 0.003
CYP3a4-sub 0.21
Excretion
CL 11.315
T12 0.785
Toxicity
hERG 0.024
Ames 0.123
ROA 0.051
SkinSen 0.569
Carcinogencity 0.418
EI 0.975
Respiratory 0.889
NR-Aromatase 0.277
Antiviral Prediction
Antiviral No
Prediction 0.725491
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