Chemoinformaics analysis of DI-(P-HYDROXY-CIS-STYRYL)-METHANE


Molecular Weight 252.313 nRot 4
Heavy Atom Molecular Weight 236.185 nRig 14
Exact Molecular Weight 252.115 nRing 2
Solubility: LogS -3.349 nHRing 0
Solubility: LogP 3.915 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 40.6627
nHD 2 BPOL 16.0513
QED 0.855
Synth 2.222
Natural Product Likeliness 0.664
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.872
Pgp-sub 0.015
HIA 0.011
CACO-2 -4.713
MDCK 0.0000158
BBB 0.172
PPB 0.983534
VDSS 1.169
FU 0.0113897
CYP1A2-inh 0.95
CYP1A2-sub 0.1
CYP2c19-inh 0.823
CYP2c19-sub 0.064
CYP2c9-inh 0.58
CYP2c9-sub 0.965
CYP2d6-inh 0.628
CYP2d6-sub 0.928
CYP3a4-inh 0.899
CYP3a4-sub 0.299
CL 16.2
T12 0.93
hERG 0.356
Ames 0.03
ROA 0.116
SkinSen 0.977
Carcinogencity 0.34
EI 0.984
Respiratory 0.941
NR-Aromatase 0.423
Antiviral No
Prediction 0.758421