N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-methyl-S-(triphenylmethyl)-L-cysteine

Introduction

CAS No. :	725728-43-8	MDL No. :	MFCD30749166
Formula :	C38H33NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWLPKAIRGNZKIN-QNGWXLTQSA-N
M.W :	599.74	Pubchem ID :	11330866
Synonyms :		Chemical Name :	N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-methyl-S-(triphenylmethyl)-L-cysteine

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.16
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	175.76
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	8.2
Log Po/w (WLOGP) :	7.99
Log Po/w (MLOGP) :	5.67
Log Po/w (SILICOS-IT) :	7.4
Consensus Log Po/w :	6.61

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-8.44
Solubility :	0.00000219 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.18
Solubility :	0.0000000396 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.72
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.5

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

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