Benzyl (6-hydroxyhexyl)carbamate

Introduction

CAS No. :	17996-12-2	MDL No. :	MFCD00859036
Formula :	C14H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMOQYRXPJQMWRQ-UHFFFAOYSA-N
M.W :	251.32	Pubchem ID :	4184071
Synonyms :		Chemical Name :	Benzyl (6-hydroxyhexyl)carbamate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.69
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.1 mg/ml ; 0.00438 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.228 mg/ml ; 0.000905 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00996 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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