Chemoinformaics analysis of 7beta-Hydroxylathyrol


Molecular Weight 350.455 nRot 0
Heavy Atom Molecular Weight 320.215 nRig 19
Exact Molecular Weight 350.209 nRing 3
Solubility: LogS -2.706 nHRing 0
Solubility: LogP 1.637 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 57.4138
nHD 4 BPOL 30.9642
QED 0.492
Synth 5.761
Natural Product Likeliness 2.974
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.983
HIA 0.126
CACO-2 -5.039
MDCK 0.0000103
BBB 0.071
PPB 0.718156
VDSS 1.531
FU 0.202189
CYP1A2-inh 0.02
CYP1A2-sub 0.135
CYP2c19-inh 0.015
CYP2c19-sub 0.639
CYP2c9-inh 0.01
CYP2c9-sub 0.196
CYP2d6-inh 0.003
CYP2d6-sub 0.105
CYP3a4-inh 0.062
CYP3a4-sub 0.228
CL 2.561
T12 0.313
hERG 0.021
Ames 0.014
ROA 0.931
SkinSen 0.103
Carcinogencity 0.371
EI 0.045
Respiratory 0.961
NR-Aromatase 0.866
Antiviral Yes
Prediction 0.655219