Fmoc-D-Asp-OH

Introduction

CAS No. :	136083-57-3	MDL No. :	MFCD01318740
Formula :	C19H17NO6	Boiling Point :	No data available
Linear Structure Formula :	C15H10O2C4H7NO4	InChI Key :	KSDTXRUIZMTBNV-MRXNPFEDSA-N
M.W :	355.34	Pubchem ID :	7006674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.75
TPSA :	112.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.206 mg/ml ; 0.00058 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0227 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0196 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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