tert-Butyl trichloroacetimidate

Introduction

CAS No. :	98946-18-0	MDL No. :	MFCD00077410
Formula :	C6H10Cl3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CQXDYHPBXDZWBA-UHFFFAOYSA-N
M.W :	218.51	Pubchem ID :	2734700
Synonyms :		Chemical Name :	tert-Butyl trichloroacetimidate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.1
TPSA :	33.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.268 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0869 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.325 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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