Benzyl tert-butyl (6-hydroxyhexane-1,5-diyl)(S)-dicarbamate

Introduction

CAS No. :	82689-20-1	MDL No. :	MFCD00235934
Formula :	C19H30N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLAPMZGXJGUYNO-INIZCTEOSA-N
M.W :	366.45	Pubchem ID :	10915530
Synonyms :		Chemical Name :	Benzyl tert-butyl (6-hydroxyhexane-1,5-diyl)(S)-dicarbamate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	14
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	99.24
TPSA :	96.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.375 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0195 mg/ml ; 0.0000533 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.0042 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.46

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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