Boc-Thz-OH

Introduction

CAS No. :	51077-16-8	MDL No. :	MFCD00077002
Formula :	C9H15NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJWNZTPXVSWUKF-LURJTMIESA-N
M.W :	233.29	Pubchem ID :	688405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.15
TPSA :	92.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.56 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.79
Solubility :	0.375 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	145.0 mg/ml ; 0.619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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