Chemoinformaics analysis of 3-hydroxy-Methyl Ester, (3beta).


Molecular Weight 334.5 nRot 1
Heavy Atom Molecular Weight 300.228 nRig 21
Exact Molecular Weight 334.251 nRing 4
Solubility: LogS -5.434 nHRing 0
Solubility: LogP 4.163 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 60.147
nHD 1 BPOL 36.713
QED 0.732
Synth 4.057
Natural Product Likeliness 2.047
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.774
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.779
MDCK 0.0000707
BBB 0.724
PPB 0.764951
VDSS 1.145
FU 0.102477
CYP1A2-inh 0.191
CYP1A2-sub 0.774
CYP2c19-inh 0.084
CYP2c19-sub 0.918
CYP2c9-inh 0.323
CYP2c9-sub 0.302
CYP2d6-inh 0.004
CYP2d6-sub 0.873
CYP3a4-inh 0.277
CYP3a4-sub 0.309
CL 18.068
T12 0.11
hERG 0.031
Ames 0.015
ROA 0.03
SkinSen 0.755
Carcinogencity 0.024
EI 0.015
Respiratory 0.901
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.570075