N,N-Diisopropylaniline

Introduction

CAS No. :	4107-98-6	MDL No. :	MFCD00048277
Formula :	C12H19N	Boiling Point :	No data available
Linear Structure Formula :	C6H5N(CH(CH3)2)2	InChI Key :	OVSARSKQWCLSJT-UHFFFAOYSA-N
M.W :	177.29	Pubchem ID :	61329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.88
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0746 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0712 mg/ml ; 0.000401 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0744 mg/ml ; 0.00042 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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