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

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Chemoinformaics analysis of (-)-sumatrol


Physiochemical Properties
Molecular Weight 410.422 nRot 3
Heavy Atom Molecular Weight 388.246 nRig 27
Exact Molecular Weight 410.137 nRing 5
Solubility: LogS -5.536 nHRing 3
Solubility: LogP 4.569 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 58.6934
nHD 1 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.777
Synth 3.999
Natural Product Likeliness 2.217
NR-PPAR-gamma 0.789
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.429
Pgp-sub 0.003
HIA 0.017
CACO-2 -4.824
Distribution
MDCK 0.0000236
BBB 0.027
PPB 0.959195
VDSS 0.723
Metabolism
FU 0.0447973
CYP1A2-inh 0.121
CYP1A2-sub 0.789
CYP2c19-inh 0.779
CYP2c19-sub 0.806
CYP2c9-inh 0.823
CYP2c9-sub 0.911
CYP2d6-inh 0.638
CYP2d6-sub 0.87
CYP3a4-inh 0.851
CYP3a4-sub 0.514
Excretion
CL 8.399
T12 0.091
Toxicity
hERG 0.054
Ames 0.187
ROA 0.898
SkinSen 0.613
Carcinogencity 0.152
EI 0.352
Respiratory 0.756
NR-Aromatase 0.646
Antiviral Prediction
Antiviral Yes
Prediction 0.717036
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