Chemoinformaics analysis of 11ALPHA-O-BENZOYL-12BETA-O-ACETYLTENACIGENIN B


Molecular Weight 510.627 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 31
Exact Molecular Weight 510.262 nRing 6
Solubility: LogS -4.756 nHRing 1
Solubility: LogP 3.26 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 81.0521
nHD 1 BPOL 45.9339
QED 0.477
Synth 5.572
Natural Product Likeliness 2.596
NR-PPAR-gamma 0.876
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.97
Pgp-sub 0.524
HIA 0.033
CACO-2 -5.006
MDCK 0.000029
BBB 0.694
PPB 0.908775
VDSS 1.275
FU 0.0811172
CYP1A2-inh 0.034
CYP1A2-sub 0.546
CYP2c19-inh 0.122
CYP2c19-sub 0.789
CYP2c9-inh 0.488
CYP2c9-sub 0.101
CYP2d6-inh 0.106
CYP2d6-sub 0.314
CYP3a4-inh 0.489
CYP3a4-sub 0.692
CL 18.572
T12 0.161
hERG 0.039
Ames 0.014
ROA 0.993
SkinSen 0.108
Carcinogencity 0.068
EI 0.04
Respiratory 0.901
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.837385