Benzyl (2,4-difluoro-3-formylphenyl)carbamate

Introduction

CAS No. :	918524-07-9	MDL No. :	MFCD21648244
Formula :	C15H11F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXSDOJSDJQFUFX-UHFFFAOYSA-N
M.W :	291.25	Pubchem ID :	58086235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.02
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.131 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0976 mg/ml ; 0.000335 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000802 mg/ml ; 0.00000275 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine