81927-55-1|Benzyl 2,2,2-trichloroacetimidate

Introduction

CAS No. :	81927-55-1	MDL No. :	MFCD00000805
Formula :	C9H8Cl3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HUZCTWYDQIQZPM-UHFFFAOYSA-N
M.W :	252.52	Pubchem ID :	144968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.12
TPSA :	33.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0509 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0297 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00733 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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