1253282-31-3 Fmoc-Aph(Hor)-OH

Introduction

CAS No. :	1253282-31-3	MDL No. :	MFCD27923015
Formula :	C29H26N4O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYZSMQUWFLKJFB-ZEQRLZLVSA-N
M.W :	542.54	Pubchem ID :	71721449
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	150.5
TPSA :	162.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0217 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.59
Solubility :	0.0014 mg/ml ; 0.00000258 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.98
Solubility :	0.00000572 mg/ml ; 0.0000000105 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.76

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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