Boc-Ahx-ol

Introduction

CAS No. :	75937-12-1	MDL No. :	MFCD01862954
Formula :	C11H23NO3	Boiling Point :	-
Linear Structure Formula :	NH3O(CH2)6C5H8O2	InChI Key :	BDLPJHZUTLGFON-UHFFFAOYSA-N
M.W :	217.31	Pubchem ID :	4146612
Synonyms :		Chemical Name :	Boc-Ahx-ol

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.67
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.92 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	0.666 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.442 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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