(2S,3S)-4-(Anthracen-9-yl)-3-(tert-butyl)-2-isopropyl-2,3-dihydrobenzo[d][1,3]oxaphosphole

Introduction

CAS No. :	1891002-61-1	MDL No. :	MFCD32641152
Formula :	C28H29OP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQQGXLPMISRSAO-FIBWVYCGSA-N
M.W :	412.50	Pubchem ID :	138319729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.62
TPSA :	22.82 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	7.84
Log Po/w (WLOGP) :	7.94
Log Po/w (MLOGP) :	5.96
Log Po/w (SILICOS-IT) :	8.31
Consensus Log Po/w :	6.88

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.63
Solubility :	0.00000962 mg/ml ; 0.0000000233 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.17
Solubility :	0.00000281 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.1
Solubility :	0.0000000327 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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