tert-Butyl N,N'-diisopropylcarbamimidate

Introduction

CAS No. :	71432-55-8	MDL No. :	MFCD06657672
Formula :	C11H24N2O	Boiling Point :	-
Linear Structure Formula :	CO(NHC3H7)2C4H8	InChI Key :	FESDUDPSRMWIDL-UHFFFAOYSA-N
M.W :	200.32	Pubchem ID :	11041782
Synonyms :		Chemical Name :	tert-Butyl N,N'-diisopropylcarbamimidate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.6
TPSA :	33.62 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.804 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.217 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.473 mg/ml ; 0.00236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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