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

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Chemoinformaics analysis of  Sporonin


Physiochemical Properties
Molecular Weight 440.378 nRot 7
Heavy Atom Molecular Weight 410.138 nRig 18
Exact Molecular Weight 439.136 nRing 4
Solubility: LogS -0.095 nHRing 3
Solubility: LogP 1.207 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 3
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 62.4318
nHD 1 BPOL 36.7162
Medicinal Chemistry Properties
QED 0.46
Synth 4.896
Natural Product Likeliness 0.996
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.988
HIA 0.998
CACO-2 -5.431
Distribution
MDCK 0.000372805
BBB 0.199
PPB 0.119001
VDSS 1.463
Metabolism
FU 0.818912
CYP1A2-inh 0.027
CYP1A2-sub 0.097
CYP2c19-inh 0.024
CYP2c19-sub 0.209
CYP2c9-inh 0.01
CYP2c9-sub 0.092
CYP2d6-inh 0.012
CYP2d6-sub 0.385
CYP3a4-inh 0.188
CYP3a4-sub 0.448
Excretion
CL 3.367
T12 0.829
Toxicity
hERG 0.077
Ames 0.006
ROA 0.924
SkinSen 0.038
Carcinogencity 0.114
EI 0.007
Respiratory 0.347
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.626417
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