N-Boc-3-(methylamino)-1-propanol

Introduction

CAS No. :	98642-44-5	MDL No. :	MFCD09751790
Formula :	C9H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJGLBUZZTLPCOT-UHFFFAOYSA-N
M.W :	189.25	Pubchem ID :	10375241
Synonyms :		Chemical Name :	N-Boc-3-(methylamino)-1-propanol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.15
TPSA :	49.77 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	14.7 mg/ml ; 0.0778 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	7.43 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	13.6 mg/ml ; 0.0716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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