Chemoinformaics analysis of 11-beta-H,13-dihydrosantamarine


Molecular Weight 250.338 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 250.157 nRing 3
Solubility: LogS -2.866 nHRing 1
Solubility: LogP 2.992 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 1 BPOL 24.6746
QED 0.53
Synth 4.441
Natural Product Likeliness 3.499
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.017
HIA 0.102
CACO-2 -4.523
MDCK 0.0000336
BBB 0.852
PPB 0.616318
VDSS 1.104
FU 0.351398
CYP1A2-inh 0.113
CYP1A2-sub 0.319
CYP2c19-inh 0.027
CYP2c19-sub 0.673
CYP2c9-inh 0.02
CYP2c9-sub 0.214
CYP2d6-inh 0.011
CYP2d6-sub 0.438
CYP3a4-inh 0.23
CYP3a4-sub 0.27
CL 18.503
T12 0.1
hERG 0.017
Ames 0.011
ROA 0.643
SkinSen 0.066
Carcinogencity 0.086
EI 0.018
Respiratory 0.821
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.873418