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Chemoinformaics analysis of combretic acid B


Physiochemical Properties
Molecular Weight 530.746 nRot 7
Heavy Atom Molecular Weight 480.346 nRig 25
Exact Molecular Weight 530.361 nRing 5
Solubility: LogS -4.084 nHRing 0
Solubility: LogP 3.471 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 88 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 91.5917
nHD 3 BPOL 53.6324
Medicinal Chemistry Properties
QED 0.286
Synth 5.984
Natural Product Likeliness 3.493
NR-PPAR-gamma 0.868
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.015
Pgp-sub 0.003
HIA 0.281
CACO-2 -5.335
Distribution
MDCK 0.0000223
BBB 0.203
PPB 0.917583
VDSS 0.707
Metabolism
FU 0.0759831
CYP1A2-inh 0.002
CYP1A2-sub 0.279
CYP2c19-inh 0.005
CYP2c19-sub 0.903
CYP2c9-inh 0.033
CYP2c9-sub 0.414
CYP2d6-inh 0.001
CYP2d6-sub 0.169
CYP3a4-inh 0.224
CYP3a4-sub 0.299
Excretion
CL 2.457
T12 0.054
Toxicity
hERG 0.013
Ames 0.03
ROA 0.534
SkinSen 0.04
Carcinogencity 0.057
EI 0.012
Respiratory 0.789
NR-Aromatase 0.76
Antiviral Prediction
Antiviral Yes
Prediction 0.659649
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