Chemoinformaics analysis of BOERHAVILANOSTENYL BENZOATE


Molecular Weight 708.977 nRot 11
Heavy Atom Molecular Weight 644.465 nRig 34
Exact Molecular Weight 708.46 nRing 6
Solubility: LogS -4.508 nHRing 1
Solubility: LogP 6.66 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 115 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 1
No. of Carbon atom 43 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 120.901
nHD 3 BPOL 71.1492
QED 0.162
Synth 5.314
Natural Product Likeliness 2.276
NR-PPAR-gamma 0.188
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.996
Pgp-sub 0.006
HIA 0.044
CACO-2 -4.995
MDCK 0.0000332
BBB 0.472
PPB 1.00296
VDSS 1.52
FU 0.0245809
CYP1A2-inh 0.003
CYP1A2-sub 0.724
CYP2c19-inh 0.062
CYP2c19-sub 0.868
CYP2c9-inh 0.11
CYP2c9-sub 0.667
CYP2d6-inh 0.021
CYP2d6-sub 0.097
CYP3a4-inh 0.342
CYP3a4-sub 0.331
CL 3.335
T12 0.032
hERG 0.006
Ames 0.077
ROA 0.12
SkinSen 0.013
Carcinogencity 0.03
EI 0.005
Respiratory 0.78
NR-Aromatase 0.878
Antiviral Yes
Prediction 0.852121