Chemoinformaics analysis of BREVIFOLIN-CARBOXYLIC-ACID-10-MONOSULPHATE


Molecular Weight 372.263 nRot 3
Heavy Atom Molecular Weight 364.199 nRig 19
Exact Molecular Weight 371.979 nRing 3
Solubility: LogS -3.88 nHRing 1
Solubility: LogP -0.645 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 11 No. of Arom Bond 11
nHA 9 APOL 38.7663
nHD 4 BPOL 20.7577
QED 0.335
Synth 3.779
Natural Product Likeliness 1.103
NR-PPAR-gamma 0.003
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.007
HIA 0.567
CACO-2 -5.767
MDCK 0.0000242
BBB 0.002
PPB 0.929009
VDSS 0.503
FU 0.0746857
CYP1A2-inh 0.046
CYP1A2-sub 0.059
CYP2c19-inh 0.025
CYP2c19-sub 0.033
CYP2c9-inh 0.085
CYP2c9-sub 0.033
CYP2d6-inh 0.001
CYP2d6-sub 0.058
CYP3a4-inh 0.006
CYP3a4-sub 0.004
CL 0.88
T12 0.597
hERG 0
Ames 0.007
ROA 0.101
SkinSen 0.512
Carcinogencity 0.136
EI 0.131
Respiratory 0.84
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.66721