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

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Chemoinformaics analysis of stemofoline


Physiochemical Properties
Molecular Weight 387.476 nRot 4
Heavy Atom Molecular Weight 358.244 nRig 23
Exact Molecular Weight 387.205 nRing 6
Solubility: LogS -4.812 nHRing 6
Solubility: LogP 3.897 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 5
No. of Carbon atom 22 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 61.187
nHD 0 BPOL 38.615
Medicinal Chemistry Properties
QED 0.829
Synth 6.979
Natural Product Likeliness 2.115
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.398
Pgp-sub 0.224
HIA 0.011
CACO-2 -4.801
Distribution
MDCK 0.0000146
BBB 0.925
PPB 0.876179
VDSS 3.069
Metabolism
FU 0.130091
CYP1A2-inh 0.101
CYP1A2-sub 0.643
CYP2c19-inh 0.099
CYP2c19-sub 0.825
CYP2c9-inh 0.55
CYP2c9-sub 0.193
CYP2d6-inh 0.103
CYP2d6-sub 0.534
CYP3a4-inh 0.655
CYP3a4-sub 0.84
Excretion
CL 15.57
T12 0.043
Toxicity
hERG 0.578
Ames 0.006
ROA 0.978
SkinSen 0.169
Carcinogencity 0.163
EI 0.009
Respiratory 0.973
NR-Aromatase 0.038
Antiviral Prediction
Antiviral Yes
Prediction 0.676684
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