Chemoinformaics analysis of Estra-1,3,5(10)-trien-17.beta.-ol


Molecular Weight 256.389 nRot 0
Heavy Atom Molecular Weight 232.197 nRig 20
Exact Molecular Weight 256.183 nRing 4
Solubility: LogS -4.891 nHRing 0
Solubility: LogP 4.186 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 46.865
nHD 1 BPOL 24.077
QED 0.746
Synth 3.394
Natural Product Likeliness 1.783
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.082
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.72
MDCK 0.0000256
BBB 0.532
PPB 0.965148
VDSS 1.527
FU 0.0169372
CYP1A2-inh 0.298
CYP1A2-sub 0.754
CYP2c19-inh 0.18
CYP2c19-sub 0.774
CYP2c9-inh 0.292
CYP2c9-sub 0.738
CYP2d6-inh 0.017
CYP2d6-sub 0.894
CYP3a4-inh 0.045
CYP3a4-sub 0.585
CL 16.084
T12 0.085
hERG 0.123
Ames 0.065
ROA 0.224
SkinSen 0.821
Carcinogencity 0.064
EI 0.025
Respiratory 0.816
NR-Aromatase 0.083
Antiviral No
Prediction 0.707708