N-Boc-DL-valinol

Introduction

CAS No. :	169556-48-3	MDL No. :	MFCD01456557
Formula :	C10H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOQRRYDVICNJGC-UHFFFAOYSA-N
M.W :	203.28	Pubchem ID :	545981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.86
TPSA :	58.56 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.72 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-2.48
Solubility :	0.669 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	5.89 mg/ml ; 0.029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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