Fmoc-D-alaninol

Introduction

CAS No. :	202751-95-9	MDL No. :	MFCD00270234
Formula :	C18H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIZCEJUGNDJXMH-GFCCVEGCSA-N
M.W :	297.35	Pubchem ID :	6924107
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.56
TPSA :	58.56 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 :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.103 mg/ml ; 0.000346 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0598 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00131 mg/ml ; 0.0000044 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.68

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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