Chemoinformaics analysis of Tetrahydrorhombifoline


Molecular Weight 248.37 nRot 3
Heavy Atom Molecular Weight 224.178 nRig 17
Exact Molecular Weight 248.189 nRing 3
Solubility: LogS -1.16 nHRing 3
Solubility: LogP 1.62 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 3
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 44.055
nHD 0 BPOL 28.365
QED 0.712
Synth 4.359
Natural Product Likeliness 0.615
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.24
Pgp-sub 0.595
HIA 0.014
CACO-2 -5.208
MDCK 0.00000768
BBB 0.509
PPB 0.266446
VDSS 1.517
FU 0.766638
CYP1A2-inh 0.037
CYP1A2-sub 0.126
CYP2c19-inh 0.065
CYP2c19-sub 0.717
CYP2c9-inh 0.02
CYP2c9-sub 0.07
CYP2d6-inh 0.783
CYP2d6-sub 0.66
CYP3a4-inh 0.025
CYP3a4-sub 0.53
CL 7.019
T12 0.28
hERG 0.342
Ames 0.076
ROA 0.092
SkinSen 0.96
Carcinogencity 0.533
EI 0.467
Respiratory 0.948
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.887277