5856-63-3 (R)-2-Aminobutan-1-ol

Introduction

CAS No. :	5856-63-3	MDL No. :	MFCD00064419
Formula :	C4H11NO	Boiling Point :	-
Linear Structure Formula :	CH3CH2CH(NH2)CH2OH	InChI Key :	JCBPETKZIGVZRE-SCSAIBSYSA-N
M.W :	89.14	Pubchem ID :	2723856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	25.21
TPSA :	46.25 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.02
Solubility :	92.6 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.07
Solubility :	76.6 mg/ml ; 0.859 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	72.1 mg/ml ; 0.809 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:	P501-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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