(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)dec-9-enoic acid

Introduction

CAS No. :	1191429-20-5	MDL No. :	MFCD08062268
Formula :	C25H29NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXYYRDGOGQGGED-HSZRJFAPSA-N
M.W :	407.50	Pubchem ID :	70700662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.35
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	6.13
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	4.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.000878 mg/ml ; 0.00000216 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.5
Solubility :	0.0000129 mg/ml ; 0.0000000316 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.31
Solubility :	0.0000198 mg/ml ; 0.0000000485 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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