30315-46-9 (S)-3-(tert-Butylamino)propane-1,2-diol

Introduction

CAS No. :	30315-46-9	MDL No. :	MFCD00190165
Formula :	C7H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWBMVCAZXJMSOX-LURJTMIESA-N
M.W :	147.22	Pubchem ID :	2733671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	40.93
TPSA :	52.49 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	-0.52
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	102.0 mg/ml ; 0.69 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	113.0 mg/ml ; 0.769 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	21.8 mg/ml ; 0.148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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