3-(Methylamino)propan-1-ol

Introduction

CAS No. :	42055-15-2	MDL No. :	MFCD06797456
Formula :	C4H11NO	Boiling Point :	-
Linear Structure Formula :	CH3NHCH2CH2CH2OH	InChI Key :	KRGXWTOLFOPIKV-UHFFFAOYSA-N
M.W :	89.14	Pubchem ID :	10148986
Synonyms :		Chemical Name :	3-(Methylamino)propan-1-ol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.31
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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.14
Solubility :	123.0 mg/ml ; 1.38 mol/l
Class :	Highly soluble
Log S (Ali) :	0.32
Solubility :	187.0 mg/ml ; 2.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	12.3 mg/ml ; 0.138 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:	P261-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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