Tert-butyl 2-((4-chlorobenzyl)((5-nitrothiophen-2-yl)methyl)amino)acetate

Introduction

CAS No. :	1216744-19-2	MDL No. :	MFCD12912412
Formula :	C18H21ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYSLOKHVFKLWOU-UHFFFAOYSA-N
M.W :	396.89	Pubchem ID :	50905018
Synonyms :	SR6452	Chemical Name :	Tert-butyl 2-((4-chlorobenzyl)((5-nitrothiophen-2-yl)methyl)amino)acetate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.39
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.47
TPSA :	103.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	4.66
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.0044 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.56
Solubility :	0.000109 mg/ml ; 0.000000274 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.00111 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.12

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

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