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

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Chemoinformaics analysis of Pelletierine


Physiochemical Properties
Molecular Weight 141.214 nRot 2
Heavy Atom Molecular Weight 126.094 nRig 7
Exact Molecular Weight 141.115 nRing 1
Solubility: LogS -0.315 nHRing 1
Solubility: LogP 0.266 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 25.2639
nHD 1 BPOL 16.4861
Medicinal Chemistry Properties
QED 0.624
Synth 2.903
Natural Product Likeliness 1.247
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.168
HIA 0.018
CACO-2 -4.578
Distribution
MDCK 0.00000557
BBB 0.688
PPB 0.115362
VDSS 1.348
Metabolism
FU 0.901907
CYP1A2-inh 0.033
CYP1A2-sub 0.351
CYP2c19-inh 0.034
CYP2c19-sub 0.809
CYP2c9-inh 0.002
CYP2c9-sub 0.133
CYP2d6-inh 0.044
CYP2d6-sub 0.878
CYP3a4-inh 0.008
CYP3a4-sub 0.272
Excretion
CL 8.474
T12 0.603
Toxicity
hERG 0.02
Ames 0.021
ROA 0.738
SkinSen 0.851
Carcinogencity 0.695
EI 0.643
Respiratory 0.895
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.951414
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