N,N-Diisobutylformamide

Introduction

CAS No. :	2591-76-6	MDL No. :	MFCD00042942
Formula :	C9H19NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NTYICSDTCGMBQM-UHFFFAOYSA-N
M.W :	157.25	Pubchem ID :	75770
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.86
TPSA :	20.31 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	2.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.58 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.47
Solubility :	0.535 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	3.89 mg/ml ; 0.0247 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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