4-Nitrophenyl (thiazol-5-ylmethyl) carbonate

Introduction

CAS No. :	144163-97-3	MDL No. :	MFCD09750981
Formula :	C11H8N2O5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FTEKBGGQRNJIPQ-UHFFFAOYSA-N
M.W :	280.26	Pubchem ID :	9882147
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.4
TPSA :	122.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.191 mg/ml ; 0.000682 mol/l
Class :	Soluble
Log S (Ali) :	-4.69
Solubility :	0.00577 mg/ml ; 0.0000206 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.266 mg/ml ; 0.000948 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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