tert-Butyl (14-hydroxy-3,6,9,12-tetraoxatetradecyl)carbamate

Introduction

CAS No. :	1404111-67-6	MDL No. :	MFCD27635183
Formula :	C15H31NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBWLVPPLXJCLBC-UHFFFAOYSA-N
M.W :	337.41	Pubchem ID :	77078283
Synonyms :		Chemical Name :	tert-Butyl (14-hydroxy-3,6,9,12-tetraoxatetradecyl)carbamate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	17
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.23
TPSA :	95.48 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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	86.8 mg/ml ; 0.257 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	21.6 mg/ml ; 0.0641 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.196 mg/ml ; 0.000582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

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

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