Fmoc-D-Cit-OH

Introduction

CAS No. :	200344-33-8	MDL No. :	MFCD00151942
Formula :	C21H23N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBMSMZSRTIOFOK-GOSISDBHSA-N
M.W :	397.42	Pubchem ID :	7015838
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	105.69
TPSA :	130.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.233 mg/ml ; 0.000586 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.0121 mg/ml ; 0.0000304 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00197 mg/ml ; 0.00000497 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.0

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

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