(R)-Benzyl (1,5-dihydroxypentan-2-yl)carbamate

Introduction

CAS No. :	478646-28-5	MDL No. :	MFCD03426376
Formula :	C13H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QONUZQBHASYEAL-GFCCVEGCSA-N
M.W :	253.29	Pubchem ID :	2757382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.05
TPSA :	78.79 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	6.38 mg/ml ; 0.0252 mol/l
Class :	Very soluble
Log S (Ali) :	-2.09
Solubility :	2.07 mg/ml ; 0.00817 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.218 mg/ml ; 0.000861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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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