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

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Chemoinformaics analysis of guttiferone E


Physiochemical Properties
Molecular Weight 602.812 nRot 10
Heavy Atom Molecular Weight 552.412 nRig 24
Exact Molecular Weight 602.361 nRing 3
Solubility: LogS -3.717 nHRing 0
Solubility: LogP 8.312 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 101.612
nHD 3 BPOL 52.7644
Medicinal Chemistry Properties
QED 0.114
Synth 5.756
Natural Product Likeliness 2.389
NR-PPAR-gamma 0.722
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.022
Pgp-sub 0.118
HIA 0.074
CACO-2 -4.941
Distribution
MDCK 0.0000156
BBB 0.014
PPB 0.987553
VDSS 2.286
Metabolism
FU 0.0223457
CYP1A2-inh 0.017
CYP1A2-sub 0.423
CYP2c19-inh 0.774
CYP2c19-sub 0.7
CYP2c9-inh 0.748
CYP2c9-sub 0.98
CYP2d6-inh 0.7
CYP2d6-sub 0.078
CYP3a4-inh 0.901
CYP3a4-sub 0.884
Excretion
CL 20.231
T12 0.039
Toxicity
hERG 0
Ames 0.017
ROA 0.885
SkinSen 0.004
Carcinogencity 0.411
EI 0.317
Respiratory 0.928
NR-Aromatase 0.818
Antiviral Prediction
Antiviral Yes
Prediction 0.742314
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