2,6-Diisopropylaniline

Introduction

CAS No. :	24544-04-5	MDL No. :	MFCD00008887
Formula :	C12H19N	Boiling Point :	-
Linear Structure Formula :	(((CH3)2CH)2(C6H3))NH2	InChI Key :	WKBALTUBRZPIPZ-UHFFFAOYSA-N
M.W :	177.29	Pubchem ID :	32484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.01
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.125 mg/ml ; 0.000705 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.071 mg/ml ; 0.0004 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0369 mg/ml ; 0.000208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P273-P280-P305+P351+P338-P312-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H319-H412	Packing Group:	N/A
GHS Pictogram:

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