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

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Chemoinformaics analysis of  Spermine


Physiochemical Properties
Molecular Weight 202.346 nRot 11
Heavy Atom Molecular Weight 176.138 nRig 0
Exact Molecular Weight 202.216 nRing 0
Solubility: LogS 0.662 nHRing 0
Solubility: LogP -1.217 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 4 APOL 38.4366
nHD 4 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.345
Synth 2.179
Natural Product Likeliness 0.086
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.411
Pgp-sub 0.998
HIA 0.26
CACO-2 -6.258
Distribution
MDCK 0.00000279
BBB 0.089
PPB 0.335565
VDSS 0.681
Metabolism
FU 0.864805
CYP1A2-inh 0.004
CYP1A2-sub 0.031
CYP2c19-inh 0.01
CYP2c19-sub 0.164
CYP2c9-inh 0
CYP2c9-sub 0.023
CYP2d6-inh 0.001
CYP2d6-sub 0.898
CYP3a4-inh 0.001
CYP3a4-sub 0.26
Excretion
CL 6.077
T12 0.223
Toxicity
hERG 0.052
Ames 0.055
ROA 0.249
SkinSen 0.956
Carcinogencity 0.009
EI 0.063
Respiratory 0.653
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.703624
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