2854-16-2|1-Amino-2-methylpropan-2-ol

Introduction

CAS No. :	2854-16-2	MDL No. :	MFCD01697283
Formula :	C4H11NO	Boiling Point :	No data available
Linear Structure Formula :	NH2CH2C(OH)(CH3)2	InChI Key :	LXQMHOKEXZETKB-UHFFFAOYSA-N
M.W :	89.14	Pubchem ID :	95102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.25
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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.16
Solubility :	130.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (Ali) :	0.29
Solubility :	173.0 mg/ml ; 1.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	75.2 mg/ml ; 0.843 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:	3,8
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P305+P351+P338+P310-P403+P235	UN#:	2924
Hazard Statements:	H226-H318	Packing Group:	Ⅲ
GHS Pictogram:

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