Benzyl (1,3-dihydroxypropan-2-yl)carbamate

Introduction

CAS No. :	71811-26-2	MDL No. :	MFCD11656821
Formula :	C11H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHLPPMZRYNQWML-UHFFFAOYSA-N
M.W :	225.24	Pubchem ID :	10585281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.44
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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	16.3 mg/ml ; 0.0724 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	10.0 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.24 mg/ml ; 0.00551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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