(2R,3R)-2-(Fmoc-amino)-3-tert-butoxy-1-butanol

Introduction

CAS No. :	189337-28-8	MDL No. :	MFCD00235950
Formula :	C23H29NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBVPBNDGSCZOTB-QVKFZJNVSA-N
M.W :	383.48	Pubchem ID :	11143467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.72
TPSA :	67.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0202 mg/ml ; 0.0000527 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00574 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.000191 mg/ml ; 0.000000499 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.53

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

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