4-(Isopropylamino)butanol

Introduction

CAS No. :	42042-71-7	MDL No. :	MFCD14708173
Formula :	C7H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPLWOCGPIGUXOR-UHFFFAOYSA-N
M.W :	131.22	Pubchem ID :	12950986
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.73
TPSA :	32.26 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	25.0 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	17.2 mg/ml ; 0.131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.26 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3259
Hazard Statements:	H227-H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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