2-Methyl-2-(methylamino)propan-1-ol

Introduction

CAS No. :	27646-80-6	MDL No. :	MFCD12184529
Formula :	C5H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LHYBRZAQMRWQOJ-UHFFFAOYSA-N
M.W :	103.16	Pubchem ID :	422780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.15
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	68.6 mg/ml ; 0.664 mol/l
Class :	Very soluble
Log S (Ali) :	0.05
Solubility :	116.0 mg/ml ; 1.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	13.0 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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